The text file is also avilable here
OPTIMOL: Molecular and Macromolecular Optimization Package 19-May-98 09:00:08
SGI double-precision version ... Updated 5/6/98
SUPPLEMENTARY PARAMETER FILE: /usr/local/data/mmff94_b/MMFFSUP.PAR
MMFF FORCE FIELD being read in ...
Parameters are being taken from /.../merck.com/fs/product/IRIX/6.2/macromodel5.
99 ATOM-TYPE DEFINITIONS READ FROM /.../merck.com/fs/product/IRIX/6.2/macromo
95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR
58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR
212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR
102 MMFF HYDROGEN S
YMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR
45 MMFF AROMATIC SYSYMBOLICSYMBOLICMBOLIC TYPE DEFINITIONS READ FROM MMFFAROM.PAR
99 VDW PARAMETERS READ FROM MMFFVDW.PAR
493 BOND STRETCHING PARAMETERS READ FROM MMFFBOND.PAR
498 BOND-INCREMENT CHARGES READ FROM MMFFCHG.PAR
98 PARTIAL-BOND-INCREMENT CHARGES READ FROM MMFFPBCI.PAR
2342 ANGLE-BENDING PARAMETERS READ FROM MMFFANG.PAR
282 STRETCH-BEND PARAMETERS READ FROM MMFFSTBN.PAR
30 DEFAULT STRETCH-BEND PARAMETERS READ FROM MMFFDFSB.PAR
117 OUT-OF-PLANE PARAMETERS READ FROM MMFFOOP.PAR
926 TORSION PARAMETERS READ FROM MMFFTOR.PAR
Enter the format for the SUBJECT MOLECULE
FORMAT: FFD(0), MOL(1), AMF(2), PDB(3) OR UPD(4): # 0
Enter the input file name: # MMFF94.ffd
INPUT FILE: MMFF94.ffd
Subject Molecule:
AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY 981051405
Structure Name: AGLYSL01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
ENTER an OPTIMOL COMMAND or "HELP"
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 COO H1 #3 HNR H3 #4 HNR
H5 #5 HC H6 #6 HC H7 #7 HOCO N1 #8 NR
O5 #9 OC=O O6 #10 O=CO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 3 H1 #3 23 H3 #4 23
H5 #5 5 H6 #6 5 H7 #7 24 N1 #8 8
O5 #9 6 O6 #10 7
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 H1 #3 0.000 H3 #4 0.000
H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 N1 #8 0.000
O5 #9 0.000 O6 #10 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.331 C2 #2 0.659 H1 #3 0.360 H3 #4 0.360
H5 #5 0.000 H6 #6 0.000 H7 #7 0.500 N1 #8 -0.990
O5 #9 -0.650 O6 #10 -0.570
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 26.87431
Bond Stretching 0.55684
Angle Bending 1.38460
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24423
Bond Torsion
Rotatable Bonds -4.71331
Ring Bonds 0.00000
Total Torsion -4.71331
Nonbonded
vdW Repulsion 6.39004
vdW Attraction -3.60352
Net vdW 2.78652
Electrostatic 26.61543
RMS gradient = 1.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 3 0 1.528 1.492 0.036 0.373 4.190
C1 #1 H5 #5 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #1 H6 #6 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #1 N1 #8 1 8 0 1.471 1.451 0.020 0.146 5.084
C2 #2 O5 #9 3 6 0 1.354 1.355 -0.001 0.001 5.801
C2 #2 O6 #10 3 7 0 1.223 1.222 0.001 0.001 12.950
H1 #3 N1 #8 23 8 0 1.024 1.019 0.005 0.012 6.490
H3 #4 N1 #8 23 8 0 1.024 1.019 0.005 0.012 6.490
H7 #7 O5 #9 24 6 0 0.976 0.981 -0.005 0.012 7.403
TOTAL BOND STRAIN ENERGY = 0.5568
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 H5 3 1 5 0 108.827 108.385 0.442 0.003 0.650
C2 C1 #1 H6 3 1 5 0 108.828 108.385 0.443 0.003 0.650
C2 C1 #1 N1 3 1 8 0 111.374 105.837 5.537 0.773 1.197
H5 C1 #1 H6 5 1 5 0 109.727 108.836 0.891 0.009 0.516
H5 C1 #1 N1 5 1 8 0 109.034 110.297 -1.263 0.023 0.653
H6 C1 #1 N1 5 1 8 0 109.036 110.297 -1.261 0.023 0.653
C1 C2 #2 O5 1 3 6 0 112.959 109.716 3.243 0.235 1.043
C1 C2 #2 O6 1 3 7 0 124.631 124.410 0.221 0.001 0.938
O5 C2 #2 O6 6 3 7 0 122.410 124.425 -2.015 0.104 1.155
C1 N1 #8 H1 1 8 23 0 107.949 109.062 -1.113 0.021 0.763
C1 N1 #8 H3 1 8 23 0 107.948 109.062 -1.114 0.021 0.763
H1 N1 #8 H3 23 8 23 0 103.023 105.998 -2.975 0.118 0.595
C2 O5 #9 H7 3 6 24 0 113.956 111.948 2.008 0.051 0.583
TOTAL ANGLE STRAIN ENERGY = 1.3846
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 H5 3 1 5 0 108.827 0.442 0.036 0.006 0.157
H5 C1 #1 C2 5 1 3 0 108.827 0.442 0.001 0.000 0.115
C2 C1 #1 H6 3 1 5 0 108.828 0.443 0.036 0.006 0.157
H6 C1 #1 C2 5 1 3 0 108.828 0.443 0.001 0.000 0.115
C2 C1 #1 N1 3 1 8 0 111.374 5.537 0.036 0.152 0.300
N1 C1 #1 C2 8 1 3 0 111.374 5.537 0.020 0.085 0.300
H5 C1 #1 H6 5 1 5 0 109.727 0.891 0.001 0.000 0.115
H6 C1 #1 H5 5 1 5 0 109.727 0.891 0.001 0.000 0.115
H5 C1 #1 N1 5 1 8 0 109.034 -1.263 0.001 0.000 0.027
N1 C1 #1 H5 8 1 5 0 109.034 -1.263 0.020 -0.023 0.358
H6 C1 #1 N1 5 1 8 0 109.036 -1.261 0.001 0.000 0.027
N1 C1 #1 H6 8 1 5 0 109.036 -1.261 0.020 -0.023 0.358
C1 C2 #2 O5 1 3 6 0 112.959 3.243 0.036 0.100 0.338
O5 C2 #2 C1 6 3 1 0 112.959 3.243 -0.001 -0.008 0.732
C1 C2 #2 O6 1 3 7 0 124.631 0.221 0.036 0.003 0.154
O6 C2 #2 C1 7 3 1 0 124.631 0.221 0.001 0.001 0.856
O5 C2 #2 O6 6 3 7 0 122.410 -2.015 -0.001 0.003 0.494
O6 C2 #2 O5 7 3 6 0 122.410 -2.015 0.001 -0.003 0.578
C1 N1 #8 H1 1 8 23 0 107.949 -1.113 0.020 -0.018 0.309
H1 N1 #8 C1 23 8 1 0 107.949 -1.113 0.005 -0.002 0.135
C1 N1 #8 H3 1 8 23 0 107.948 -1.114 0.020 -0.018 0.309
H3 N1 #8 C1 23 8 1 0 107.948 -1.114 0.005 -0.002 0.135
H1 N1 #8 H3 23 8 23 0 103.023 -2.975 0.005 -0.007 0.190
H3 N1 #8 H1 23 8 23 0 103.023 -2.975 0.005 -0.007 0.190
C2 O5 #9 H7 3 6 24 0 113.956 2.008 -0.001 -0.002 0.215
H7 O5 #9 C2 24 6 3 0 113.956 2.008 -0.005 -0.002 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2442
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 O5 O6 #10 1 3 6 7 0.000 0.000 0.141
C1 C2 O6 O5 #9 1 3 7 6 0.000 0.000 0.141
O5 C2 O6 C1 #1 6 3 7 1 0.000 0.000 0.141
C1 N1 H1 H3 #4 1 8 23 23 62.844 0.000 0.000
C1 N1 H3 H1 #3 1 8 23 23 -62.843 0.000 0.000
H1 N1 H3 C1 #1 23 8 23 1 60.320 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 O5 #9 H7 1 3 6 24 0 -0.002 -1.711 -1.166 5.078 -0.545
C2 C1 #1 N1 #8 H1 3 1 8 23 0 55.362 -0.196 0.000 -0.300 0.500
C2 C1 #1 N1 #8 H3 3 1 8 23 0 -55.364 -0.196 0.000 -0.300 0.500
H1 N1 #8 C1 #1 H5 23 8 1 5 0 -64.744 -0.463 -0.152 -0.440 0.357
H1 N1 #8 C1 #1 H6 23 8 1 5 0 175.471 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H5 23 8 1 5 0 -175.471 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H6 23 8 1 5 0 64.744 -0.463 -0.152 -0.440 0.357
H5 C1 #1 C2 #2 O5 5 1 3 6 0 -59.769 -0.466 0.000 -0.624 0.330
H5 C1 #1 C2 #2 O6 5 1 3 7 0 120.229 -0.579 0.659 -1.407 0.308
H6 C1 #1 C2 #2 O5 5 1 3 6 0 59.770 -0.466 0.000 -0.624 0.330
H6 C1 #1 C2 #2 O6 5 1 3 7 0 -120.231 -0.579 0.659 -1.407 0.308
H7 O5 #9 C2 #2 O6 24 6 3 7 0 180.000 0.000 1.662 6.152 -0.058
N1 C1 #1 C2 #2 O5 8 1 3 6 0 -179.998 0.000 0.000 0.400 0.300
N1 C1 #1 C2 #2 O6 8 1 3 7 0 0.000 0.400 0.000 0.400 0.400
TOTAL TORSION STRAIN ENERGY = -4.7133
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.689 2.787 6.390 -3.604 26.615 -4.713
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H1 #3 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033
H3 #4 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033
H5 #5 H1 #3 2.399 0.023 0.136 -0.114 0.000 2.792 0.021
H5 #5 H3 #4 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #6 H1 #3 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #6 H3 #4 2.399 0.023 0.136 -0.113 0.000 2.792 0.021
H7 #7 C1 #1 2.402 0.685 1.177 -0.492 16.809 3.276 0.033
H7 #7 H5 #5 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
H7 #7 H6 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
O5 #9 H5 #5 2.671 0.196 0.488 -0.293 0.000 3.325 0.035
O5 #9 H6 #6 2.671 0.196 0.488 -0.293 0.000 3.325 0.035
O5 #9 N1 #8 3.684 -0.065 0.112 -0.176 42.926 3.827 0.069
O6 #10 H5 #5 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
O6 #10 H6 #6 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
O6 #10 N1 #8 2.784 1.431 2.445 -1.014 49.597 3.805 0.067
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # obey
Enter the name of the file to be OBEYed: # ANAL.OBY
OBEY FILE: ANAL.OBY
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL 981051405
New Structure Name/Conformational Index: AMHTAR01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=O O2 #2 O=CO O3 #3 OR O4 #4 OR
O5 #5 O2CM O6 #6 O2CM C1 #7 COO C2 #8 CR
C3 #9 CR C4 #10 CO2M H1 #11 HC H2 #12 HC
H3 #13 HOR H4 #14 HOR H5 #15 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 6
O5 #5 32 O6 #6 32 C1 #7 3 C2 #8 1
C3 #9 1 C4 #10 41 H1 #11 5 H2 #12 5
H3 #13 21 H4 #14 21 H5 #15 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 -0.500 O6 #6 -0.500 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.650 O2 #2 -0.570 O3 #3 -0.680 O4 #4 -0.680
O5 #5 -0.900 O6 #6 -0.900 C1 #7 0.659 C2 #8 0.341
C3 #9 0.174 C4 #10 0.906 H1 #11 0.000 H2 #12 0.000
H3 #13 0.400 H4 #14 0.400 H5 #15 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.18012
Bond Stretching 1.56436
Angle Bending 6.83462
Out-of-Plane Bending 0.22449
Stretch-Bend 0.52836
Bond Torsion
Rotatable Bonds 1.71146
Ring Bonds 0.00000
Total Torsion 1.71146
Nonbonded
vdW Repulsion 22.39411
vdW Attraction -12.61472
Net vdW 9.77939
Electrostatic 45.53744
RMS gradient = 3.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #7 6 3 0 1.356 1.355 0.001 0.000 5.801
O1 #1 H5 #15 6 24 0 0.978 0.981 -0.003 0.005 7.403
O2 #2 C1 #7 7 3 0 1.223 1.222 0.001 0.002 12.950
O3 #3 C2 #8 6 1 0 1.433 1.418 0.015 0.077 5.047
O3 #3 H3 #13 6 21 0 0.984 0.972 0.012 0.073 7.794
O4 #4 C3 #9 6 1 0 1.451 1.418 0.033 0.373 5.047
O4 #4 H4 #14 6 21 0 0.987 0.972 0.015 0.117 7.794
O5 #5 C4 #10 32 41 0 1.262 1.261 0.001 0.001 9.756
O6 #6 C4 #10 32 41 0 1.269 1.261 0.008 0.043 9.756
C1 #7 C2 #8 3 1 0 1.527 1.492 0.035 0.348 4.190
C2 #8 C3 #9 1 1 0 1.529 1.508 0.021 0.131 4.258
C2 #8 H1 #11 1 5 0 1.098 1.093 0.005 0.007 4.766
C3 #9 C4 #10 1 41 0 1.549 1.510 0.039 0.385 3.830
C3 #9 H2 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.5644
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 H5 3 6 24 0 101.753 111.948 -10.195 1.423 0.583
C2 O3 #3 H3 1 6 21 0 103.389 106.503 -3.114 0.172 0.793
C3 O4 #4 H4 1 6 21 0 102.116 106.503 -4.387 0.345 0.793
O1 C1 #7 O2 6 3 7 0 118.212 124.425 -6.213 1.020 1.155
O1 C1 #7 C2 6 3 1 0 113.156 109.716 3.440 0.264 1.043
O2 C1 #7 C2 7 3 1 0 128.501 124.410 4.091 0.334 0.938
O3 C2 #8 C1 6 1 3 0 111.830 104.112 7.718 0.652 0.528
O3 C2 #8 C3 6 1 1 0 112.063 108.133 3.930 0.327 0.992
O3 C2 #8 H1 6 1 5 0 106.123 108.577 -2.454 0.105 0.781
C1 C2 #8 C3 3 1 1 0 110.349 107.517 2.832 0.134 0.777
C1 C2 #8 H1 3 1 5 0 105.559 108.385 -2.826 0.116 0.650
C3 C2 #8 H1 1 1 5 0 110.641 110.549 0.092 0.000 0.636
O4 C3 #9 C2 6 1 1 0 112.678 108.133 4.545 0.435 0.992
O4 C3 #9 C4 6 1 41 0 108.504 106.467 2.037 0.120 1.333
O4 C3 #9 H2 6 1 5 0 106.428 108.577 -2.149 0.080 0.781
C2 C3 #9 C4 1 1 41 0 111.158 98.422 12.736 1.069 0.330
C2 C3 #9 H2 1 1 5 0 110.661 110.549 0.112 0.000 0.636
C4 C3 #9 H2 41 1 5 0 107.147 108.904 -1.757 0.036 0.525
O5 C4 #10 O6 32 41 32 0 129.868 130.600 -0.732 0.014 1.181
O5 C4 #10 C3 32 41 1 0 116.884 114.689 2.195 0.126 1.209
O6 C4 #10 C3 32 41 1 0 113.159 114.689 -1.530 0.063 1.209
TOTAL ANGLE STRAIN ENERGY = 6.8346
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 H5 3 6 24 0 101.753 -10.195 0.001 -0.006 0.215
H5 O1 #1 C1 24 6 3 0 101.753 -10.195 -0.003 0.005 0.064
C2 O3 #3 H3 1 6 21 0 103.389 -3.114 0.015 -0.030 0.256
H3 O3 #3 C2 21 6 1 0 103.389 -3.114 0.012 -0.013 0.143
C3 O4 #4 H4 1 6 21 0 102.116 -4.387 0.033 -0.093 0.256
H4 O4 #4 C3 21 6 1 0 102.116 -4.387 0.015 -0.023 0.143
O1 C1 #7 O2 6 3 7 0 118.212 -6.213 0.001 -0.008 0.494
O2 C1 #7 O1 7 3 6 0 118.212 -6.213 0.001 -0.012 0.578
O1 C1 #7 C2 6 3 1 0 113.156 3.440 0.001 0.006 0.732
C2 C1 #7 O1 1 3 6 0 113.156 3.440 0.035 0.103 0.338
O2 C1 #7 C2 7 3 1 0 128.501 4.091 0.001 0.011 0.856
C2 C1 #7 O2 1 3 7 0 128.501 4.091 0.035 0.056 0.154
O3 C2 #8 C1 6 1 3 0 111.830 7.718 0.015 0.131 0.456
C1 C2 #8 O3 3 1 6 0 111.830 7.718 0.035 -0.025 -0.036
O3 C2 #8 C3 6 1 1 0 112.063 3.930 0.015 0.061 0.417
C3 C2 #8 O3 1 1 6 0 112.063 3.930 0.021 0.036 0.173
O3 C2 #8 H1 6 1 5 0 106.123 -2.454 0.015 -0.040 0.436
H1 C2 #8 O3 5 1 6 0 106.123 -2.454 0.005 0.000 0.013
C1 C2 #8 C3 3 1 1 0 110.349 2.832 0.035 0.023 0.092
C3 C2 #8 C1 1 1 3 0 110.349 2.832 0.021 0.032 0.211
C1 C2 #8 H1 3 1 5 0 105.559 -2.826 0.035 -0.039 0.157
H1 C2 #8 C1 5 1 3 0 105.559 -2.826 0.005 -0.004 0.115
C3 C2 #8 H1 1 1 5 0 110.641 0.092 0.021 0.001 0.227
H1 C2 #8 C3 5 1 1 0 110.641 0.092 0.005 0.000 0.070
O4 C3 #9 C2 6 1 1 0 112.678 4.545 0.033 0.158 0.417
C2 C3 #9 O4 1 1 6 0 112.678 4.545 0.021 0.042 0.173
O4 C3 #9 C4 6 1 41 0 108.504 2.037 0.033 0.051 0.300
C4 C3 #9 O4 41 1 6 0 108.504 2.037 0.039 0.060 0.300
O4 C3 #9 H2 6 1 5 0 106.428 -2.149 0.033 -0.078 0.436
H2 C3 #9 O4 5 1 6 0 106.428 -2.149 0.003 0.000 0.013
C2 C3 #9 C4 1 1 41 0 111.158 12.736 0.021 0.082 0.122
C4 C3 #9 C2 41 1 1 0 111.158 12.736 0.039 0.063 0.051
C2 C3 #9 H2 1 1 5 0 110.661 0.112 0.021 0.001 0.227
H2 C3 #9 C2 5 1 1 0 110.661 0.112 0.003 0.000 0.070
C4 C3 #9 H2 41 1 5 0 107.147 -1.757 0.039 -0.020 0.118
H2 C3 #9 C4 5 1 41 0 107.147 -1.757 0.003 -0.001 0.093
O5 C4 #10 O6 32 41 32 0 129.868 -0.732 0.001 -0.001 0.652
O6 C4 #10 O5 32 41 32 0 129.868 -0.732 0.008 -0.009 0.652
O5 C4 #10 C3 32 41 1 0 116.884 2.195 0.001 0.005 0.943
C3 C4 #10 O5 1 41 32 0 116.884 2.195 0.039 0.108 0.503
O6 C4 #10 C3 32 41 1 0 113.159 -1.530 0.008 -0.029 0.943
C3 C4 #10 O6 1 41 32 0 113.159 -1.530 0.039 -0.075 0.503
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5284
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #8 6 3 7 1 -3.509 0.038 0.141
O1 C1 C2 O2 #2 6 3 1 7 3.362 0.035 0.141
O2 C1 C2 O1 #1 7 3 1 6 -3.951 0.048 0.141
O5 C4 O6 C3 #9 32 41 32 1 3.295 0.042 0.178
O5 C4 C3 O6 #6 32 41 1 32 -2.835 0.031 0.178
O6 C4 C3 O5 #5 32 41 1 32 2.750 0.030 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2245
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #7 C2 #8 O3 6 3 1 6 0 -176.089 0.007 0.447 0.652 0.318
O1 C1 #7 C2 #8 C3 6 3 1 1 0 58.451 -0.331 -0.117 -0.333 0.202
O1 C1 #7 C2 #8 H1 6 3 1 5 0 -61.123 -0.478 0.000 -0.624 0.330
O2 C1 #7 O1 #1 H5 7 3 6 24 0 5.586 1.660 1.662 6.152 -0.058
O2 C1 #7 C2 #8 O3 7 3 1 6 0 -0.387 -0.534 -0.395 0.730 -0.139
O2 C1 #7 C2 #8 C3 7 3 1 1 0 -125.847 0.580 0.825 0.139 0.325
O2 C1 #7 C2 #8 H1 7 3 1 5 0 114.579 -0.669 0.659 -1.407 0.308
O3 C2 #8 C3 #9 O4 6 1 1 6 0 -63.269 1.417 0.408 1.397 0.961
O3 C2 #8 C3 #9 C4 6 1 1 41 0 58.774 0.000 0.000 0.000 0.300
O3 C2 #8 C3 #9 H2 6 1 1 5 0 177.709 0.002 -0.654 1.072 0.279
O4 C3 #9 C2 #8 C1 6 1 1 3 0 62.059 -0.521 -0.679 -0.029 0.000
O4 C3 #9 C2 #8 H1 6 1 1 5 0 178.509 0.001 -0.654 1.072 0.279
O4 C3 #9 C4 #10 O5 6 1 41 32 0 137.174 0.277 0.000 0.600 0.000
O4 C3 #9 C4 #10 O6 6 1 41 32 0 -39.742 0.245 0.000 0.600 0.000
O5 C4 #10 C3 #9 C2 32 41 1 1 0 12.737 0.061 0.000 1.263 0.000
O5 C4 #10 C3 #9 H2 32 41 1 5 0 -108.284 -0.096 0.000 0.000 -0.106
O6 C4 #10 C3 #9 C2 32 41 1 1 0 -164.179 0.094 0.000 1.263 0.000
O6 C4 #10 C3 #9 H2 32 41 1 5 0 74.799 -0.015 0.000 0.000 -0.106
C1 C2 #8 O3 #3 H3 3 1 6 21 0 176.354 -0.006 -1.652 -1.660 0.283
C1 C2 #8 C3 #9 C4 3 1 1 41 0 -175.898 0.003 0.000 0.000 0.300
C1 C2 #8 C3 #9 H2 3 1 1 5 0 -56.963 -0.157 -0.256 0.058 0.000
C2 C1 #7 O1 #1 H5 1 3 6 24 0 -178.230 0.003 -1.166 5.078 -0.545
C2 C3 #9 O4 #4 H4 1 1 6 21 0 146.728 0.220 0.000 0.270 0.237
C3 C2 #8 O3 #3 H3 1 1 6 21 0 -59.137 0.199 0.000 0.270 0.237
C4 C3 #9 O4 #4 H4 41 1 6 21 0 23.198 0.135 0.000 0.000 0.200
C4 C3 #9 C2 #8 H1 41 1 1 5 0 -59.448 0.000 0.000 0.000 -0.141
H1 C2 #8 O3 #3 H3 5 1 6 21 0 61.735 0.226 0.596 -0.276 0.346
H1 C2 #8 C3 #9 H2 5 1 1 5 0 59.487 -0.815 0.284 -1.386 0.314
H2 C3 #9 O4 #4 H4 5 1 6 21 0 -91.813 0.202 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 1.7115
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
57.028 9.779 22.394 -12.615 45.537 1.711
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 3.655 -0.074 0.054 -0.128 29.714 3.558 0.076
O3 #3 O2 #2 2.846 0.387 0.999 -0.612 33.333 3.526 0.076
O4 #4 O1 #1 3.493 -0.076 0.097 -0.172 41.433 3.558 0.076
O4 #4 O2 #2 3.681 -0.071 0.044 -0.115 34.502 3.526 0.076
O4 #4 O3 #3 2.976 0.184 0.672 -0.487 38.058 3.558 0.076
O5 #5 O3 #3 2.832 0.570 1.278 -0.708 70.507 3.590 0.076
O5 #5 O4 #4 3.477 -0.073 0.114 -0.188 43.216 3.590 0.076
O6 #6 O3 #3 4.023 -0.055 0.017 -0.072 49.901 3.590 0.076
O6 #6 O4 #4 2.660 1.383 2.441 -1.059 56.235 3.590 0.076
C1 #7 O4 #4 2.985 0.538 1.180 -0.642 -36.776 3.799 0.067
C1 #7 O5 #5 4.209 -0.053 0.020 -0.073 -46.246 3.823 0.068
C2 #8 O5 #5 2.703 2.015 3.252 -1.237 -27.765 3.795 0.069
C2 #8 O6 #6 3.654 -0.065 0.111 -0.177 -20.633 3.795 0.069
C3 #9 O1 #1 2.908 0.719 1.450 -0.731 -9.521 3.771 0.068
C3 #9 O2 #2 3.540 -0.057 0.136 -0.193 -6.880 3.747 0.067
C4 #10 O1 #1 4.323 -0.045 0.012 -0.057 -44.723 3.799 0.067
C4 #10 O3 #3 2.959 0.613 1.291 -0.678 -50.985 3.799 0.067
C4 #10 C1 #7 3.889 -0.067 0.092 -0.159 37.752 3.984 0.068
H1 #11 O1 #1 2.635 0.245 0.564 -0.319 0.000 3.325 0.035
H1 #11 O2 #2 3.090 -0.030 0.077 -0.107 0.000 3.280 0.036
H1 #11 O4 #4 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035
H1 #11 O5 #5 2.564 0.437 0.840 -0.403 0.000 3.368 0.034
H1 #11 C4 #10 2.785 0.317 0.624 -0.307 0.000 3.633 0.027
H2 #12 O1 #1 2.585 0.332 0.693 -0.361 0.000 3.325 0.035
H2 #12 O3 #3 3.400 -0.035 0.026 -0.061 0.000 3.325 0.035
H2 #12 O5 #5 3.012 -0.004 0.138 -0.143 0.000 3.368 0.034
H2 #12 O6 #6 2.727 0.164 0.436 -0.271 0.000 3.368 0.034
H2 #12 C1 #7 2.736 0.404 0.748 -0.344 0.000 3.633 0.027
H2 #12 H1 #11 2.518 0.036 0.163 -0.126 0.000 2.970 0.022
H3 #13 O5 #5 2.087 0.045 0.164 -0.119 -55.947 2.494 0.019
H3 #13 C1 #7 3.256 -0.033 0.039 -0.071 19.861 3.299 0.033
H3 #13 C3 #9 2.555 0.297 0.628 -0.331 6.655 3.276 0.033
H3 #13 C4 #10 2.493 0.461 0.863 -0.402 47.324 3.299 0.033
H3 #13 H1 #11 2.221 0.138 0.324 -0.186 0.000 2.792 0.021
H4 #14 O6 #6 2.013 0.094 0.244 -0.150 -57.936 2.494 0.019
H4 #14 C2 #8 3.201 -0.033 0.044 -0.077 10.448 3.276 0.033
H4 #14 C4 #10 2.259 1.458 2.211 -0.753 39.083 3.299 0.033
H4 #14 H2 #12 2.444 0.009 0.109 -0.101 0.000 2.792 0.021
H5 #15 O2 #2 2.139 0.008 0.098 -0.090 -32.423 2.443 0.019
H5 #15 C2 #8 3.198 -0.032 0.045 -0.077 13.076 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE 981051405
New Structure Name/Conformational Index: AMPTRB10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 7 5
EXOCYCLIC MULT BOND 14 1
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C2 #2 CB N2 #3 NC=N N3 #4 NPYD
C4 #5 CB N4 #6 NC=C C41 #7 CB N5 #8 NPYD
C6 #9 CB C61 #10 CR C7 #11 CB C71 #12 CR
N8 #13 NPYD C81 #14 CB H1 #15 HPD+ H21 #16 HNCN
H22 #17 HNCN H41 #18 HNCC H42 #19 HNCC H61 #20 HC
H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C2 #2 37 N2 #3 40 N3 #4 38
C4 #5 37 N4 #6 40 C41 #7 37 N5 #8 38
C6 #9 37 C61 #10 1 C7 #11 37 C71 #12 1
N8 #13 38 C81 #14 37 H1 #15 36 H21 #16 28
H22 #17 28 H41 #18 28 H42 #19 28 H61 #20 5
H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5
H73 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C2 #2 0.000 N2 #3 0.000 N3 #4 0.000
C4 #5 0.000 N4 #6 0.000 C41 #7 0.000 N5 #8 0.000
C6 #9 0.000 C61 #10 0.000 C7 #11 0.000 C71 #12 0.000
N8 #13 0.000 C81 #14 0.000 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H41 #18 0.000 H42 #19 0.000 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C2 #2 0.771 N2 #3 -0.900 N3 #4 -0.620
C4 #5 0.410 N4 #6 -0.900 C41 #7 0.310 N5 #8 -0.620
C6 #9 0.167 C61 #10 0.143 C7 #11 0.167 C71 #12 0.143
N8 #13 -0.620 C81 #14 0.671 H1 #15 0.457 H21 #16 0.400
H22 #17 0.400 H41 #18 0.400 H42 #19 0.400 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -18.73260
Bond Stretching 2.42543
Angle Bending 9.35264
Out-of-Plane Bending 0.96171
Stretch-Bend 0.97886
Bond Torsion
Rotatable Bonds 7.52343
Ring Bonds 0.22414
Total Torsion 7.74757
Nonbonded
vdW Repulsion 49.73464
vdW Attraction -23.37950
Net vdW 26.35514
Electrostatic -66.55396
RMS gradient = 4.00E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 58 37 0 1.321 1.326 -0.005 0.015 7.432
N1 #1 C81 #14 58 37 0 1.335 1.326 0.009 0.043 7.432
N1 #1 H1 #15 58 36 0 1.010 1.019 -0.009 0.043 6.610
C2 #2 N2 #3 37 40 0 1.376 1.398 -0.022 0.224 6.168
C2 #2 N3 #4 37 38 0 1.334 1.333 0.001 0.000 5.737
N2 #3 H21 #16 40 28 0 1.012 1.018 -0.006 0.017 6.576
N2 #3 H22 #17 40 28 0 1.021 1.018 0.003 0.003 6.576
N3 #4 C4 #5 38 37 0 1.347 1.333 0.014 0.075 5.737
C4 #5 N4 #6 37 40 0 1.393 1.398 -0.005 0.011 6.168
C4 #5 C41 #7 37 37 0 1.401 1.374 0.027 0.271 5.573
N4 #6 H41 #18 40 28 0 1.015 1.018 -0.003 0.004 6.576
N4 #6 H42 #19 40 28 0 1.018 1.018 0.000 0.000 6.576
C41 #7 N5 #8 37 38 0 1.359 1.333 0.026 0.262 5.737
C41 #7 C81 #14 37 37 0 1.402 1.374 0.028 0.305 5.573
N5 #8 C6 #9 38 37 0 1.358 1.333 0.025 0.248 5.737
C6 #9 C61 #10 37 1 0 1.500 1.486 0.014 0.068 4.957
C6 #9 C7 #11 37 37 0 1.394 1.374 0.020 0.158 5.573
C61 #10 H61 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C61 #10 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C61 #10 H63 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 C71 #12 37 1 0 1.501 1.486 0.015 0.077 4.957
C7 #11 N8 #13 37 38 0 1.363 1.333 0.030 0.343 5.737
C71 #12 H71 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C71 #12 H72 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C71 #12 H73 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
N8 #13 C81 #14 38 37 0 1.358 1.333 0.025 0.253 5.737
TOTAL BOND STRAIN ENERGY = 2.4254
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C81 37 58 37 0 122.119 122.710 -0.591 0.008 0.996
C2 N1 #1 H1 37 58 36 0 120.600 118.713 1.887 0.050 0.650
C81 N1 #1 H1 37 58 36 0 117.239 118.713 -1.474 0.031 0.650
N1 C2 #2 N2 58 37 40 0 118.972 119.417 -0.445 0.005 1.103
N1 C2 #2 N3 58 37 38 0 122.960 128.362 -5.402 0.650 0.979
N2 C2 #2 N3 40 37 38 0 118.056 123.755 -5.699 0.758 1.024
C2 N2 #3 H21 37 40 28 0 119.132 110.288 8.844 1.065 0.662
C2 N2 #3 H22 37 40 28 0 110.324 110.288 0.036 0.000 0.662
H21 N2 #3 H22 28 40 28 0 112.989 109.160 3.829 0.175 0.560
C2 N3 #4 C4 37 38 37 0 116.507 115.406 1.101 0.029 1.085
N3 C4 #5 N4 38 37 40 0 115.499 123.755 -8.256 1.618 1.024
N3 C4 #5 C41 38 37 37 0 123.859 126.139 -2.280 0.069 0.596
N4 C4 #5 C41 40 37 37 0 120.458 121.633 -1.175 0.032 1.045
C4 N4 #6 H41 37 40 28 0 113.130 110.288 2.842 0.115 0.662
C4 N4 #6 H42 37 40 28 0 114.298 110.288 4.010 0.227 0.662
H41 N4 #6 H42 28 40 28 0 114.315 109.160 5.155 0.315 0.560
C4 C41 #7 N5 37 37 38 0 123.834 126.139 -2.305 0.071 0.596
C4 C41 #7 C81 37 37 37 0 115.387 119.977 -4.590 0.319 0.669
N5 C41 #7 C81 38 37 37 0 120.774 126.139 -5.365 0.390 0.596
C41 N5 #8 C6 37 38 37 0 118.187 115.406 2.781 0.180 1.085
N5 C6 #9 C61 38 37 1 0 116.706 118.432 -1.726 0.066 0.992
N5 C6 #9 C7 38 37 37 0 120.895 126.139 -5.244 0.372 0.596
C61 C6 #9 C7 1 37 37 0 122.399 120.419 1.980 0.068 0.803
C6 C61 #10 H61 37 1 5 0 110.436 109.491 0.945 0.012 0.627
C6 C61 #10 H62 37 1 5 0 110.697 109.491 1.206 0.020 0.627
C6 C61 #10 H63 37 1 5 0 110.437 109.491 0.946 0.012 0.627
H61 C61 #10 H62 5 1 5 0 107.858 108.836 -0.978 0.011 0.516
H61 C61 #10 H63 5 1 5 0 109.479 108.836 0.643 0.005 0.516
H62 C61 #10 H63 5 1 5 0 107.856 108.836 -0.980 0.011 0.516
C6 C7 #11 C71 37 37 1 0 121.921 120.419 1.502 0.039 0.803
C6 C7 #11 N8 37 37 38 0 121.355 126.139 -4.784 0.309 0.596
C71 C7 #11 N8 1 37 38 0 116.724 118.432 -1.708 0.064 0.992
C7 C71 #12 H71 37 1 5 0 110.654 109.491 1.163 0.018 0.627
C7 C71 #12 H72 37 1 5 0 110.440 109.491 0.949 0.012 0.627
C7 C71 #12 H73 37 1 5 0 110.440 109.491 0.949 0.012 0.627
H71 C71 #12 H72 5 1 5 0 107.858 108.836 -0.978 0.011 0.516
H71 C71 #12 H73 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
H72 C71 #12 H73 5 1 5 0 109.511 108.836 0.675 0.005 0.516
C7 N8 #13 C81 37 38 37 0 117.618 115.406 2.212 0.115 1.085
N1 C81 #14 C41 58 37 37 0 119.165 120.052 -0.887 0.018 1.014
N1 C81 #14 N8 58 37 38 0 119.667 128.362 -8.695 1.721 0.979
C41 C81 #14 N8 37 37 38 0 121.168 126.139 -4.971 0.334 0.596
TOTAL ANGLE STRAIN ENERGY = 9.3526
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C81 37 58 37 0 122.119 -0.591 -0.005 0.002 0.300
C81 N1 #1 C2 37 58 37 0 122.119 -0.591 0.009 -0.004 0.300
C2 N1 #1 H1 37 58 36 0 120.600 1.887 -0.005 -0.008 0.300
H1 N1 #1 C2 36 58 37 0 120.600 1.887 -0.009 -0.004 0.100
C81 N1 #1 H1 37 58 36 0 117.239 -1.474 0.009 -0.010 0.300
H1 N1 #1 C81 36 58 37 0 117.239 -1.474 -0.009 0.003 0.100
N1 C2 #2 N2 58 37 40 0 118.972 -0.445 -0.005 0.002 0.300
N2 C2 #2 N1 40 37 58 0 118.972 -0.445 -0.022 0.007 0.300
N1 C2 #2 N3 58 37 38 0 122.960 -5.402 -0.005 0.022 0.300
N3 C2 #2 N1 38 37 58 0 122.960 -5.402 0.001 -0.004 0.300
N2 C2 #2 N3 40 37 38 0 118.056 -5.699 -0.022 0.094 0.300
N3 C2 #2 N2 38 37 40 0 118.056 -5.699 0.001 -0.005 0.300
C2 N2 #3 H21 37 40 28 0 119.132 8.844 -0.022 -0.206 0.423
H21 N2 #3 C2 28 40 37 0 119.132 8.844 -0.006 -0.025 0.186
C2 N2 #3 H22 37 40 28 0 110.324 0.036 -0.022 -0.001 0.423
H22 N2 #3 C2 28 40 37 0 110.324 0.036 0.003 0.000 0.186
H21 N2 #3 H22 28 40 28 0 112.989 3.829 -0.006 -0.005 0.094
H22 N2 #3 H21 28 40 28 0 112.989 3.829 0.003 0.002 0.094
C2 N3 #4 C4 37 38 37 0 116.507 1.101 0.001 -0.001 -0.342
C4 N3 #4 C2 37 38 37 0 116.507 1.101 0.014 -0.013 -0.342
N3 C4 #5 N4 38 37 40 0 115.499 -8.256 0.014 -0.085 0.300
N4 C4 #5 N3 40 37 38 0 115.499 -8.256 -0.005 0.031 0.300
N3 C4 #5 C41 38 37 37 0 123.859 -2.280 0.014 0.037 -0.466
C41 C4 #5 N3 37 37 38 0 123.859 -2.280 0.027 0.065 -0.424
N4 C4 #5 C41 40 37 37 0 120.458 -1.175 -0.005 0.013 0.901
C41 C4 #5 N4 37 37 40 0 120.458 -1.175 0.027 -0.034 0.429
C4 N4 #6 H41 37 40 28 0 113.130 2.842 -0.005 -0.015 0.423
H41 N4 #6 C4 28 40 37 0 113.130 2.842 -0.003 -0.004 0.186
C4 N4 #6 H42 37 40 28 0 114.298 4.010 -0.005 -0.021 0.423
H42 N4 #6 C4 28 40 37 0 114.298 4.010 0.000 -0.001 0.186
H41 N4 #6 H42 28 40 28 0 114.315 5.155 -0.003 -0.003 0.094
H42 N4 #6 H41 28 40 28 0 114.315 5.155 0.000 0.000 0.094
C4 C41 #7 N5 37 37 38 0 123.834 -2.305 0.027 0.066 -0.424
N5 C41 #7 C4 38 37 37 0 123.834 -2.305 0.026 0.070 -0.466
C4 C41 #7 C81 37 37 37 0 115.387 -4.590 0.027 0.126 -0.411
C81 C41 #7 C4 37 37 37 0 115.387 -4.590 0.028 0.134 -0.411
N5 C41 #7 C81 38 37 37 0 120.774 -5.365 0.026 0.162 -0.466
C81 C41 #7 N5 37 37 38 0 120.774 -5.365 0.028 0.162 -0.424
C41 N5 #8 C6 37 38 37 0 118.187 2.781 0.026 -0.062 -0.342
C6 N5 #8 C41 37 38 37 0 118.187 2.781 0.025 -0.060 -0.342
N5 C6 #9 C61 38 37 1 0 116.706 -1.726 0.025 -0.033 0.300
C61 C6 #9 N5 1 37 38 0 116.706 -1.726 0.014 -0.018 0.300
N5 C6 #9 C7 38 37 37 0 120.895 -5.244 0.025 0.154 -0.466
C7 C6 #9 N5 37 37 38 0 120.895 -5.244 0.020 0.113 -0.424
C61 C6 #9 C7 1 37 37 0 122.399 1.980 0.014 0.034 0.485
C7 C6 #9 C61 37 37 1 0 122.399 1.980 0.020 0.031 0.311
C6 C61 #10 H61 37 1 5 0 110.436 0.945 0.014 0.010 0.287
H61 C61 #10 C6 5 1 37 0 110.436 0.945 0.001 0.000 0.074
C6 C61 #10 H62 37 1 5 0 110.697 1.206 0.014 0.012 0.287
H62 C61 #10 C6 5 1 37 0 110.697 1.206 0.002 0.000 0.074
C6 C61 #10 H63 37 1 5 0 110.437 0.946 0.014 0.010 0.287
H63 C61 #10 C6 5 1 37 0 110.437 0.946 0.001 0.000 0.074
H61 C61 #10 H62 5 1 5 0 107.858 -0.978 0.001 0.000 0.115
H62 C61 #10 H61 5 1 5 0 107.858 -0.978 0.002 -0.001 0.115
H61 C61 #10 H63 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H63 C61 #10 H61 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H62 C61 #10 H63 5 1 5 0 107.856 -0.980 0.002 -0.001 0.115
H63 C61 #10 H62 5 1 5 0 107.856 -0.980 0.001 0.000 0.115
C6 C7 #11 C71 37 37 1 0 121.921 1.502 0.020 0.024 0.311
C71 C7 #11 C6 1 37 37 0 121.921 1.502 0.015 0.027 0.485
C6 C7 #11 N8 37 37 38 0 121.355 -4.784 0.020 0.103 -0.424
N8 C7 #11 C6 38 37 37 0 121.355 -4.784 0.030 0.166 -0.466
C71 C7 #11 N8 1 37 38 0 116.724 -1.708 0.015 -0.019 0.300
N8 C7 #11 C71 38 37 1 0 116.724 -1.708 0.030 -0.038 0.300
C7 C71 #12 H71 37 1 5 0 110.654 1.163 0.015 0.012 0.287
H71 C71 #12 C7 5 1 37 0 110.654 1.163 0.002 0.000 0.074
C7 C71 #12 H72 37 1 5 0 110.440 0.949 0.015 0.010 0.287
H72 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074
C7 C71 #12 H73 37 1 5 0 110.440 0.949 0.015 0.010 0.287
H73 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074
H71 C71 #12 H72 5 1 5 0 107.858 -0.978 0.002 -0.001 0.115
H72 C71 #12 H71 5 1 5 0 107.858 -0.978 0.001 0.000 0.115
H71 C71 #12 H73 5 1 5 0 107.863 -0.973 0.002 -0.001 0.115
H73 C71 #12 H71 5 1 5 0 107.863 -0.973 0.001 0.000 0.115
H72 C71 #12 H73 5 1 5 0 109.511 0.675 0.001 0.000 0.115
H73 C71 #12 H72 5 1 5 0 109.511 0.675 0.001 0.000 0.115
C7 N8 #13 C81 37 38 37 0 117.618 2.212 0.030 -0.056 -0.342
C81 N8 #13 C7 37 38 37 0 117.618 2.212 0.025 -0.048 -0.342
N1 C81 #14 C41 58 37 37 0 119.165 -0.887 0.009 -0.006 0.300
C41 C81 #14 N1 37 37 58 0 119.165 -0.887 0.028 -0.019 0.300
N1 C81 #14 N8 58 37 38 0 119.667 -8.695 0.009 -0.059 0.300
N8 C81 #14 N1 38 37 58 0 119.667 -8.695 0.025 -0.166 0.300
C41 C81 #14 N8 37 37 38 0 121.168 -4.971 0.028 0.150 -0.424
N8 C81 #14 C41 38 37 37 0 121.168 -4.971 0.025 0.148 -0.466
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9789
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C81 H1 #15 37 58 37 36 -2.101 0.002 0.025
C2 N1 H1 C81 #14 37 58 36 37 2.067 0.002 0.025
C81 N1 H1 C2 #2 37 58 36 37 -2.001 0.002 0.025
N1 C2 N2 N3 #4 58 37 40 38 -1.085 0.001 0.035
N1 C2 N3 N2 #3 58 37 38 40 1.131 0.001 0.035
N2 C2 N3 N1 #1 40 37 38 58 -1.076 0.001 0.035
C2 N2 H21 H22 #17 37 40 28 28 43.215 0.164 0.004
C2 N2 H22 H21 #16 37 40 28 28 -39.630 0.138 0.004
H21 N2 H22 C2 #2 28 40 28 37 40.521 0.144 0.004
N3 C4 N4 C41 #7 38 37 40 37 4.081 0.013 0.035
N3 C4 C41 N4 #6 38 37 37 40 -4.436 0.015 0.035
N4 C4 C41 N3 #4 40 37 37 38 4.274 0.014 0.035
C4 N4 H41 H42 #19 37 40 28 28 -41.664 0.152 0.004
C4 N4 H42 H41 #18 37 40 28 28 42.124 0.156 0.004
H41 N4 H42 C4 #5 28 40 28 37 -42.131 0.156 0.004
C4 C41 N5 C81 #14 37 37 38 37 -0.728 0.000 0.035
C4 C41 C81 N5 #8 37 37 37 38 0.670 0.000 0.035
N5 C41 C81 C4 #5 38 37 37 37 -0.704 0.000 0.035
N5 C6 C61 C7 #11 38 37 1 37 0.000 0.000 0.035
N5 C6 C7 C61 #10 38 37 37 1 0.000 0.000 0.035
C61 C6 C7 N5 #8 1 37 37 38 0.000 0.000 0.035
C6 C7 C71 N8 #13 37 37 1 38 0.000 0.000 0.035
C6 C7 N8 C71 #12 37 37 38 1 0.000 0.000 0.035
C71 C7 N8 C6 #9 1 37 38 37 0.000 0.000 0.035
N1 C81 C41 N8 #13 58 37 37 38 -0.111 0.000 0.035
N1 C81 N8 C41 #7 58 37 38 37 0.112 0.000 0.035
C41 C81 N8 N1 #1 37 37 38 58 -0.114 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9617
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N2 #3 H21 58 37 40 28 0 -40.600 1.694 0.000 4.000 0.000
N1 C2 #2 N2 #3 H22 58 37 40 28 0 -173.697 0.048 0.000 4.000 0.000
N1 C2 #2 N3 #4 C4 58 37 38 37 0 0.403 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 C4 58 37 37 37 0 0.378 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 N5 58 37 37 38 0 179.598 0.000 0.000 7.000 0.000
N1 C81 #14 N8 #13 C7 58 37 38 37 0 179.981 0.000 0.000 7.000 0.000
C2 N1 #1 C81 #14 C41 37 58 37 37 0 -0.287 0.000 0.000 6.000 0.000
C2 N1 #1 C81 #14 N8 37 58 37 38 0 179.585 0.000 0.000 6.000 0.000
C2 N3 #4 C4 #5 N4 37 38 37 40 0 174.801 0.057 0.000 7.000 0.000
C2 N3 #4 C4 #5 C41 37 38 37 37 0 -0.283 0.000 0.000 7.000 0.000
N2 C2 #2 N1 #1 C81 40 37 58 37 0 -178.832 0.002 0.000 6.000 0.000
N2 C2 #2 N1 #1 H1 40 37 58 36 0 -1.273 0.003 0.000 6.000 0.000
N2 C2 #2 N3 #4 C4 40 37 38 37 0 179.121 0.002 0.000 7.000 0.000
N3 C2 #2 N1 #1 C81 38 37 58 37 0 -0.125 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 38 37 58 36 0 177.434 0.012 0.000 6.000 0.000
N3 C2 #2 N2 #3 H21 38 37 40 28 0 140.629 1.610 0.000 4.000 0.000
N3 C2 #2 N2 #3 H22 38 37 40 28 0 7.533 0.069 0.000 4.000 0.000
N3 C4 #5 N4 #6 H41 38 37 40 28 0 11.084 0.148 0.000 4.000 0.000
N3 C4 #5 N4 #6 H42 38 37 40 28 0 144.250 1.365 0.000 4.000 0.000
N3 C4 #5 C41 #7 N5 38 37 37 38 0 -179.290 0.001 0.000 7.000 0.000
N3 C4 #5 C41 #7 C81 38 37 37 37 0 -0.096 0.000 0.000 7.000 0.000
C4 C41 #7 N5 #8 C6 37 37 38 37 0 179.723 0.000 0.000 7.000 0.000
C4 C41 #7 C81 #14 N8 37 37 37 38 0 -179.492 0.001 0.000 7.000 0.000
N4 C4 #5 C41 #7 N5 40 37 37 38 0 5.858 0.073 0.000 7.000 0.000
N4 C4 #5 C41 #7 C81 40 37 37 37 0 -174.948 0.054 0.000 7.000 0.000
C41 C4 #5 N4 #6 H41 37 37 40 28 0 -173.652 0.126 0.715 2.628 3.355
C41 C4 #5 N4 #6 H42 37 37 40 28 0 -40.486 2.539 0.715 2.628 3.355
C41 N5 #8 C6 #9 C61 37 38 37 1 0 179.566 0.000 0.000 7.000 0.000
C41 N5 #8 C6 #9 C7 37 38 37 37 0 -0.463 0.000 0.000 7.000 0.000
C41 C81 #14 N1 #1 H1 37 37 58 36 0 -177.923 0.008 0.000 6.000 0.000
C41 C81 #14 N8 #13 C7 37 37 38 37 0 -0.149 0.000 0.000 7.000 0.000
N5 C41 #7 C81 #14 N8 38 37 37 38 0 -0.272 0.000 0.000 7.000 0.000
N5 C6 #9 C61 #10 H61 38 37 1 5 0 119.330 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H62 38 37 1 5 0 -0.051 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H63 38 37 1 5 0 -119.430 0.200 0.000 0.000 0.200
N5 C6 #9 C7 #11 C71 38 37 37 1 0 -179.923 0.000 0.000 7.000 0.000
N5 C6 #9 C7 #11 N8 38 37 37 38 0 0.047 0.000 0.000 7.000 0.000
C6 N5 #8 C41 #7 C81 37 38 37 37 0 0.571 0.001 0.000 7.000 0.000
C6 C7 #11 C71 #12 H71 37 37 1 5 0 -180.000 0.000 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H72 37 37 1 5 0 60.645 -0.319 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H73 37 37 1 5 0 -60.638 -0.319 0.000 -0.420 0.391
C6 C7 #11 N8 #13 C81 37 37 38 37 0 0.259 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 C71 1 37 37 1 0 0.047 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 N8 1 37 37 38 0 -179.983 0.000 0.000 7.000 0.000
C7 C6 #9 C61 #10 H61 37 37 1 5 0 -60.640 -0.319 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H62 37 37 1 5 0 179.978 0.000 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H63 37 37 1 5 0 60.599 -0.319 0.000 -0.420 0.391
C71 C7 #11 N8 #13 C81 1 37 38 37 0 -179.769 0.000 0.000 7.000 0.000
N8 C7 #11 C71 #12 H71 38 37 1 5 0 0.029 0.200 0.000 0.000 0.200
N8 C7 #11 C71 #12 H72 38 37 1 5 0 -119.327 0.200 0.000 0.000 0.200
N8 C7 #11 C71 #12 H73 38 37 1 5 0 119.391 0.200 0.000 0.000 0.200
N8 C81 #14 N1 #1 H1 38 37 58 36 0 1.948 0.007 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.7476
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-32.675 26.355 49.735 -23.379 -66.554 7.523
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.655 3.672 5.402 -1.730 -6.756 3.975 0.064
C4 #5 N2 #3 3.539 0.036 0.365 -0.330 -25.609 4.055 0.068
N4 #6 N1 #1 4.044 -0.062 0.031 -0.093 13.066 3.791 0.071
N4 #6 C2 #2 3.529 0.041 0.377 -0.335 -48.282 4.055 0.068
C41 #7 C2 #2 2.723 5.069 7.254 -2.185 21.469 4.193 0.068
C41 #7 N2 #3 4.099 -0.067 0.059 -0.127 -22.333 4.055 0.068
N5 #8 N1 #1 3.605 -0.070 0.103 -0.173 7.562 3.708 0.072
N5 #8 C2 #2 4.081 -0.064 0.050 -0.114 -38.422 3.995 0.065
N5 #8 N3 #4 3.675 -0.072 0.089 -0.161 25.703 3.735 0.072
N5 #8 N4 #6 2.867 1.092 2.005 -0.913 47.646 3.816 0.072
C6 #9 N1 #1 4.053 -0.063 0.050 -0.113 -2.412 3.975 0.064
C6 #9 C4 #5 3.647 0.043 0.379 -0.336 4.599 4.193 0.068
C6 #9 N4 #6 4.222 -0.064 0.040 -0.104 -11.649 4.055 0.068
C61 #10 C41 #7 3.687 -0.023 0.232 -0.256 2.965 4.075 0.067
C7 #11 N1 #1 3.554 -0.008 0.259 -0.266 -2.059 3.975 0.064
C7 #11 C2 #2 4.652 -0.051 0.018 -0.069 9.067 4.193 0.068
C7 #11 C4 #5 4.112 -0.067 0.087 -0.154 5.446 4.193 0.068
C7 #11 C41 #7 2.716 5.187 7.406 -2.220 4.648 4.193 0.068
C71 #12 C41 #7 4.217 -0.064 0.043 -0.106 3.462 4.075 0.067
C71 #12 N5 #8 3.778 -0.068 0.085 -0.154 -5.788 3.843 0.069
C71 #12 C61 #10 2.992 0.888 1.693 -0.804 1.686 3.938 0.068
N8 #13 C2 #2 3.553 0.000 0.280 -0.281 -33.040 3.995 0.065
N8 #13 N3 #4 4.114 -0.056 0.021 -0.077 30.658 3.735 0.072
N8 #13 C4 #5 3.635 -0.029 0.213 -0.242 -17.179 3.995 0.065
N8 #13 N5 #8 2.801 1.128 2.058 -0.931 33.584 3.735 0.072
N8 #13 C61 #10 3.789 -0.069 0.082 -0.151 -5.772 3.843 0.069
C81 #14 N2 #3 3.567 0.019 0.332 -0.313 -41.583 4.055 0.068
C81 #14 N3 #4 2.756 2.699 4.133 -1.435 -36.921 3.995 0.065
C81 #14 N4 #6 3.662 -0.022 0.242 -0.264 -40.517 4.055 0.068
C81 #14 C6 #9 2.718 5.152 7.361 -2.209 10.053 4.193 0.068
C81 #14 C61 #10 4.218 -0.063 0.043 -0.106 7.492 4.075 0.067
C81 #14 C71 #12 3.686 -0.023 0.233 -0.256 6.419 4.075 0.067
H1 #15 N2 #3 2.524 -0.017 0.025 -0.042 -39.804 2.602 0.017
H1 #15 C4 #5 3.665 -0.027 0.012 -0.039 16.751 3.403 0.031
H1 #15 C41 #7 3.264 -0.029 0.053 -0.082 10.646 3.403 0.031
H1 #15 N8 #13 2.486 -0.018 0.023 -0.041 -27.828 2.540 0.018
H21 #16 N1 #1 2.619 0.098 0.335 -0.237 -6.682 3.146 0.036
H21 #16 H1 #15 2.485 -0.019 0.041 -0.060 23.941 2.614 0.022
H22 #17 N1 #1 3.173 -0.036 0.032 -0.068 -5.533 3.146 0.036
H22 #17 N3 #4 2.372 -0.014 0.042 -0.056 -25.498 2.540 0.018
H22 #17 C4 #5 3.712 -0.025 0.010 -0.035 14.477 3.403 0.031
H41 #18 N3 #4 2.397 -0.015 0.037 -0.052 -25.241 2.540 0.018
H41 #18 C41 #7 3.291 -0.030 0.048 -0.078 9.244 3.403 0.031
H42 #19 C41 #7 2.641 0.303 0.627 -0.324 11.477 3.403 0.031
H42 #19 N5 #8 2.638 -0.017 0.011 -0.028 -30.635 2.540 0.018
H61 #20 N5 #8 3.155 -0.017 0.098 -0.114 0.000 3.450 0.032
H61 #20 C7 #11 2.858 0.361 0.668 -0.308 0.000 3.793 0.025
H61 #20 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028
H62 #21 C41 #7 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025
H62 #21 N5 #8 2.505 0.747 1.254 -0.507 0.000 3.450 0.032
H62 #21 C7 #11 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H63 #22 N5 #8 3.156 -0.017 0.098 -0.114 0.000 3.450 0.032
H63 #22 C7 #11 2.857 0.361 0.669 -0.308 0.000 3.793 0.025
H63 #22 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028
H71 #23 C6 #9 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025
H71 #23 N8 #13 2.507 0.737 1.240 -0.503 0.000 3.450 0.032
H71 #23 C81 #14 3.864 -0.024 0.019 -0.044 0.000 3.793 0.025
H72 #24 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025
H72 #24 C61 #10 2.969 0.093 0.289 -0.196 0.000 3.599 0.028
H72 #24 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H72 #24 H61 #20 2.547 0.025 0.142 -0.117 0.000 2.970 0.022
H72 #24 H63 #22 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022
H73 #25 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025
H73 #25 C61 #10 2.968 0.093 0.290 -0.196 0.000 3.599 0.028
H73 #25 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H73 #25 H61 #20 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022
H73 #25 H63 #22 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG 981051405
New Structure Name/Conformational Index: ARGIND11
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CO2M C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CGD+ H1 #7 HNR H3 #8 HC
H4 #9 HNR H6 #10 HC H7 #11 HC H9 #12 HC
H10 #13 HC H12 #14 HC H13 #15 HC H14 #16 HGD+
H15 #17 HGD+ H16 #18 HGD+ H17 #19 HGD+ H18 #20 HGD+
N1 #21 NR N2 #22 NGD+ N3 #23 NGD+ N4 #24 NGD+
O1 #25 O2CM O3 #26 O2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 41 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 57 H1 #7 23 H3 #8 5
H4 #9 23 H6 #10 5 H7 #11 5 H9 #12 5
H10 #13 5 H12 #14 5 H13 #15 5 H14 #16 36
H15 #17 36 H16 #18 36 H17 #19 36 H18 #20 36
N1 #21 8 N2 #22 56 N3 #23 56 N4 #24 56
O1 #25 32 O3 #26 32
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H1 #7 0.000 H3 #8 0.000
H4 #9 0.000 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000
H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.000
H15 #17 0.000 H16 #18 0.000 H17 #19 0.000 H18 #20 0.000
N1 #21 0.000 N2 #22 0.333 N3 #23 0.333 N4 #24 0.333
O1 #25 -0.500 O3 #26 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.906 C2 #2 0.164 C3 #3 0.000 C4 #4 0.000
C5 #5 0.328 C6 #6 1.200 H1 #7 0.360 H3 #8 0.000
H4 #9 0.360 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000
H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.450
H15 #17 0.450 H16 #18 0.450 H17 #19 0.450 H18 #20 0.450
N1 #21 -0.990 N2 #22 -0.967 N3 #23 -0.844 N4 #24 -0.967
O1 #25 -0.900 O3 #26 -0.900
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -207.43597
Bond Stretching 4.94200
Angle Bending 10.43996
Out-of-Plane Bending 2.26776
Stretch-Bend 0.25017
Bond Torsion
Rotatable Bonds -2.46685
Ring Bonds 0.00000
Total Torsion -2.46685
Nonbonded
vdW Repulsion 50.73954
vdW Attraction -29.11000
Net vdW 21.62954
Electrostatic -244.49855
RMS gradient = 2.80E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 41 1 0 1.554 1.510 0.044 0.493 3.830
C1 #1 O1 #25 41 32 0 1.282 1.261 0.021 0.284 9.756
C1 #1 O3 #26 41 32 0 1.259 1.261 -0.002 0.003 9.756
C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.271 4.258
C2 #2 H3 #8 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #2 N1 #21 1 8 0 1.491 1.451 0.040 0.549 5.084
C3 #3 C4 #4 1 1 0 1.544 1.508 0.036 0.371 4.258
C3 #3 H6 #10 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #3 H7 #11 1 5 0 1.099 1.093 0.006 0.013 4.766
C4 #4 C5 #5 1 1 0 1.534 1.508 0.026 0.190 4.258
C4 #4 H9 #12 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #4 H10 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H13 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 N3 #23 1 56 0 1.457 1.453 0.004 0.005 4.166
C6 #6 N2 #22 57 56 0 1.337 1.383 -0.046 0.680 4.137
C6 #6 N3 #23 57 56 0 1.337 1.383 -0.046 0.699 4.137
C6 #6 N4 #24 57 56 0 1.332 1.383 -0.051 0.875 4.137
H1 #7 N1 #21 23 8 0 1.029 1.019 0.010 0.046 6.490
H4 #9 N1 #21 23 8 0 1.023 1.019 0.004 0.007 6.490
H14 #16 N3 #23 36 56 0 1.032 1.017 0.015 0.108 6.490
H15 #17 N2 #22 36 56 0 1.007 1.017 -0.010 0.049 6.490
H16 #18 N2 #22 36 56 0 1.007 1.017 -0.010 0.045 6.490
H17 #19 N4 #24 36 56 0 1.035 1.017 0.018 0.150 6.490
H18 #20 N4 #24 36 56 0 1.004 1.017 -0.013 0.081 6.490
TOTAL BOND STRAIN ENERGY = 4.9420
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.502 114.689 0.813 0.017 1.209
C2 C1 #1 O3 1 41 32 0 117.771 114.689 3.082 0.246 1.209
O1 C1 #1 O3 32 41 32 0 126.016 130.600 -4.584 0.561 1.181
C1 C2 #2 C3 41 1 1 0 110.961 98.422 12.539 1.038 0.330
C1 C2 #2 H3 41 1 5 0 107.854 108.904 -1.050 0.013 0.525
C1 C2 #2 N1 41 1 8 0 110.182 103.868 6.314 1.031 1.234
C3 C2 #2 H3 1 1 5 0 108.682 110.549 -1.867 0.049 0.636
C3 C2 #2 N1 1 1 8 0 111.246 108.290 2.956 0.146 0.777
H3 C2 #2 N1 5 1 8 0 107.788 110.297 -2.509 0.092 0.653
C2 C3 #3 C4 1 1 1 0 118.020 109.608 8.413 1.243 0.851
C2 C3 #3 H6 1 1 5 0 109.536 110.549 -1.013 0.014 0.636
C2 C3 #3 H7 1 1 5 0 106.783 110.549 -3.766 0.203 0.636
C4 C3 #3 H6 1 1 5 0 109.260 110.549 -1.289 0.023 0.636
C4 C3 #3 H7 1 1 5 0 106.854 110.549 -3.695 0.195 0.636
H6 C3 #3 H7 5 1 5 0 105.640 108.836 -3.196 0.118 0.516
C3 C4 #4 C5 1 1 1 0 115.022 109.608 5.414 0.526 0.851
C3 C4 #4 H9 1 1 5 0 106.946 110.549 -3.603 0.185 0.636
C3 C4 #4 H10 1 1 5 0 111.252 110.549 0.703 0.007 0.636
C5 C4 #4 H9 1 1 5 0 106.579 110.549 -3.970 0.226 0.636
C5 C4 #4 H10 1 1 5 0 110.199 110.549 -0.350 0.002 0.636
H9 C4 #4 H10 5 1 5 0 106.308 108.836 -2.528 0.074 0.516
C4 C5 #5 H12 1 1 5 0 109.484 110.549 -1.065 0.016 0.636
C4 C5 #5 H13 1 1 5 0 109.271 110.549 -1.278 0.023 0.636
C4 C5 #5 N3 1 1 56 0 111.820 110.371 1.449 0.055 1.199
H12 C5 #5 H13 5 1 5 0 108.868 108.836 0.032 0.000 0.516
H12 C5 #5 N3 5 1 56 0 110.063 108.223 1.840 0.060 0.814
H13 C5 #5 N3 5 1 56 0 107.267 108.223 -0.956 0.016 0.814
N2 C6 #6 N3 56 57 56 0 121.930 120.010 1.920 0.107 1.342
N2 C6 #6 N4 56 57 56 0 119.006 120.010 -1.004 0.030 1.342
N3 C6 #6 N4 56 57 56 0 119.053 120.010 -0.957 0.027 1.342
C2 N1 #21 H1 1 8 23 0 105.072 109.062 -3.990 0.274 0.763
C2 N1 #21 H4 1 8 23 0 106.623 109.062 -2.439 0.101 0.763
H1 N1 #21 H4 23 8 23 0 101.555 105.998 -4.443 0.265 0.595
C6 N2 #22 H15 57 56 36 0 120.199 120.649 -0.450 0.003 0.646
C6 N2 #22 H16 57 56 36 0 120.207 120.649 -0.442 0.003 0.646
H15 N2 #22 H16 36 56 36 0 119.385 117.534 1.851 0.033 0.450
C5 N3 #23 C6 1 56 57 0 126.883 119.267 7.616 0.932 0.774
C5 N3 #23 H14 1 56 36 0 118.264 123.585 -5.321 0.304 0.472
C6 N3 #23 H14 57 56 36 0 111.088 120.649 -9.561 1.381 0.646
C6 N4 #24 H17 57 56 36 0 113.764 120.649 -6.885 0.703 0.646
C6 N4 #24 H18 57 56 36 0 123.007 120.649 2.358 0.077 0.646
H17 N4 #24 H18 36 56 36 0 116.135 117.534 -1.399 0.020 0.450
TOTAL ANGLE STRAIN ENERGY = 10.4400
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.502 0.813 0.044 0.045 0.503
O1 C1 #1 C2 32 41 1 0 115.502 0.813 0.021 0.039 0.943
C2 C1 #1 O3 1 41 32 0 117.771 3.082 0.044 0.172 0.503
O3 C1 #1 C2 32 41 1 0 117.771 3.082 -0.002 -0.016 0.943
O1 C1 #1 O3 32 41 32 0 126.016 -4.584 0.021 -0.154 0.652
O3 C1 #1 O1 32 41 32 0 126.016 -4.584 -0.002 0.016 0.652
C1 C2 #2 C3 41 1 1 0 110.961 12.539 0.044 0.071 0.051
C3 C2 #2 C1 1 1 41 0 110.961 12.539 0.031 0.118 0.122
C1 C2 #2 H3 41 1 5 0 107.854 -1.050 0.044 -0.014 0.118
H3 C2 #2 C1 5 1 41 0 107.854 -1.050 0.004 -0.001 0.093
C1 C2 #2 N1 41 1 8 0 110.182 6.314 0.044 0.210 0.300
N1 C2 #2 C1 8 1 41 0 110.182 6.314 0.040 0.192 0.300
C3 C2 #2 H3 1 1 5 0 108.682 -1.867 0.031 -0.033 0.227
H3 C2 #2 C3 5 1 1 0 108.682 -1.867 0.004 -0.001 0.070
C3 C2 #2 N1 1 1 8 0 111.246 2.956 0.031 0.031 0.136
N1 C2 #2 C3 8 1 1 0 111.246 2.956 0.040 0.084 0.282
H3 C2 #2 N1 5 1 8 0 107.788 -2.509 0.004 -0.001 0.027
N1 C2 #2 H3 8 1 5 0 107.788 -2.509 0.040 -0.091 0.358
C2 C3 #3 C4 1 1 1 0 118.020 8.413 0.031 0.133 0.206
C4 C3 #3 C2 1 1 1 0 118.020 8.413 0.036 0.157 0.206
C2 C3 #3 H6 1 1 5 0 109.536 -1.013 0.031 -0.018 0.227
H6 C3 #3 C2 5 1 1 0 109.536 -1.013 0.004 -0.001 0.070
C2 C3 #3 H7 1 1 5 0 106.783 -3.766 0.031 -0.066 0.227
H7 C3 #3 C2 5 1 1 0 106.783 -3.766 0.006 -0.004 0.070
C4 C3 #3 H6 1 1 5 0 109.260 -1.289 0.036 -0.026 0.227
H6 C3 #3 C4 5 1 1 0 109.260 -1.289 0.004 -0.001 0.070
C4 C3 #3 H7 1 1 5 0 106.854 -3.695 0.036 -0.076 0.227
H7 C3 #3 C4 5 1 1 0 106.854 -3.695 0.006 -0.004 0.070
H6 C3 #3 H7 5 1 5 0 105.640 -3.196 0.004 -0.004 0.115
H7 C3 #3 H6 5 1 5 0 105.640 -3.196 0.006 -0.006 0.115
C3 C4 #4 C5 1 1 1 0 115.022 5.414 0.036 0.101 0.206
C5 C4 #4 C3 1 1 1 0 115.022 5.414 0.026 0.072 0.206
C3 C4 #4 H9 1 1 5 0 106.946 -3.603 0.036 -0.074 0.227
H9 C4 #4 C3 5 1 1 0 106.946 -3.603 0.005 -0.003 0.070
C3 C4 #4 H10 1 1 5 0 111.252 0.703 0.036 0.014 0.227
H10 C4 #4 C3 5 1 1 0 111.252 0.703 0.002 0.000 0.070
C5 C4 #4 H9 1 1 5 0 106.579 -3.970 0.026 -0.058 0.227
H9 C4 #4 C5 5 1 1 0 106.579 -3.970 0.005 -0.003 0.070
C5 C4 #4 H10 1 1 5 0 110.199 -0.350 0.026 -0.005 0.227
H10 C4 #4 C5 5 1 1 0 110.199 -0.350 0.002 0.000 0.070
H9 C4 #4 H10 5 1 5 0 106.308 -2.528 0.005 -0.004 0.115
H10 C4 #4 H9 5 1 5 0 106.308 -2.528 0.002 -0.001 0.115
C4 C5 #5 H12 1 1 5 0 109.484 -1.065 0.026 -0.016 0.227
H12 C5 #5 C4 5 1 1 0 109.484 -1.065 0.002 0.000 0.070
C4 C5 #5 H13 1 1 5 0 109.271 -1.278 0.026 -0.019 0.227
H13 C5 #5 C4 5 1 1 0 109.271 -1.278 0.002 0.000 0.070
C4 C5 #5 N3 1 1 56 0 111.820 1.449 0.026 0.024 0.262
N3 C5 #5 C4 56 1 1 0 111.820 1.449 0.004 0.007 0.451
H12 C5 #5 H13 5 1 5 0 108.868 0.032 0.002 0.000 0.115
H13 C5 #5 H12 5 1 5 0 108.868 0.032 0.002 0.000 0.115
H12 C5 #5 N3 5 1 56 0 110.063 1.840 0.002 0.000 0.031
N3 C5 #5 H12 56 1 5 0 110.063 1.840 0.004 0.008 0.384
H13 C5 #5 N3 5 1 56 0 107.267 -0.956 0.002 0.000 0.031
N3 C5 #5 H13 56 1 5 0 107.267 -0.956 0.004 -0.004 0.384
N2 C6 #6 N3 56 57 56 0 121.930 1.920 -0.046 -0.095 0.431
N3 C6 #6 N2 56 57 56 0 121.930 1.920 -0.046 -0.096 0.431
N2 C6 #6 N4 56 57 56 0 119.006 -1.004 -0.046 0.050 0.431
N4 C6 #6 N2 56 57 56 0 119.006 -1.004 -0.051 0.056 0.431
N3 C6 #6 N4 56 57 56 0 119.053 -0.957 -0.046 0.048 0.431
N4 C6 #6 N3 56 57 56 0 119.053 -0.957 -0.051 0.053 0.431
C2 N1 #21 H1 1 8 23 0 105.072 -3.990 0.040 -0.125 0.309
H1 N1 #21 C2 23 8 1 0 105.072 -3.990 0.010 -0.014 0.135
C2 N1 #21 H4 1 8 23 0 106.623 -2.439 0.040 -0.076 0.309
H4 N1 #21 C2 23 8 1 0 106.623 -2.439 0.004 -0.003 0.135
H1 N1 #21 H4 23 8 23 0 101.555 -4.443 0.010 -0.021 0.190
H4 N1 #21 H1 23 8 23 0 101.555 -4.443 0.004 -0.008 0.190
C6 N2 #22 H15 57 56 36 0 120.199 -0.450 -0.046 0.004 0.068
H15 N2 #22 C6 36 56 57 0 120.199 -0.450 -0.010 0.001 0.108
C6 N2 #22 H16 57 56 36 0 120.207 -0.442 -0.046 0.003 0.068
H16 N2 #22 C6 36 56 57 0 120.207 -0.442 -0.010 0.001 0.108
H15 N2 #22 H16 36 56 36 0 119.385 1.851 -0.010 -0.005 0.101
H16 N2 #22 H15 36 56 36 0 119.385 1.851 -0.010 -0.005 0.101
C5 N3 #23 C6 1 56 57 0 126.883 7.616 0.004 0.002 0.026
C6 N3 #23 C5 57 56 1 0 126.883 7.616 -0.046 -0.342 0.386
C5 N3 #23 H14 1 56 36 0 118.264 -5.321 0.004 -0.012 0.211
H14 N3 #23 C5 36 56 1 0 118.264 -5.321 0.015 0.008 -0.040
C6 N3 #23 H14 57 56 36 0 111.088 -9.561 -0.046 0.076 0.068
H14 N3 #23 C6 36 56 57 0 111.088 -9.561 0.015 -0.040 0.108
C6 N4 #24 H17 57 56 36 0 113.764 -6.885 -0.051 0.061 0.068
H17 N4 #24 C6 36 56 57 0 113.764 -6.885 0.018 -0.034 0.108
C6 N4 #24 H18 57 56 36 0 123.007 2.358 -0.051 -0.021 0.068
H18 N4 #24 C6 36 56 57 0 123.007 2.358 -0.013 -0.008 0.108
H17 N4 #24 H18 36 56 36 0 116.135 -1.399 0.018 -0.006 0.101
H18 N4 #24 H17 36 56 36 0 116.135 -1.399 -0.013 0.005 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2502
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 O1 O3 #26 1 41 32 32 8.022 0.251 0.178
C2 C1 O3 O1 #25 1 41 32 32 -8.184 0.261 0.178
O1 C1 O3 C2 #2 32 41 32 1 8.959 0.313 0.178
N2 C6 N3 N4 #24 56 57 56 56 1.075 0.004 0.158
N2 C6 N4 N3 #23 56 57 56 56 -1.043 0.004 0.158
N3 C6 N4 N2 #22 56 57 56 56 1.044 0.004 0.158
C2 N1 H1 H4 #9 1 8 23 23 66.206 0.000 0.000
C2 N1 H4 H1 #7 1 8 23 23 -67.229 0.000 0.000
H1 N1 H4 C2 #2 23 8 23 1 64.397 0.000 0.000
C6 N2 H15 H16 #18 57 56 36 36 4.564 0.009 0.020
C6 N2 H16 H15 #17 57 56 36 36 -4.565 0.009 0.020
H15 N2 H16 C6 #6 36 56 36 57 4.527 0.009 0.020
C5 N3 C6 H14 #16 1 56 57 36 20.922 0.192 0.020
C5 N3 H14 C6 #6 1 56 36 57 -18.923 0.157 0.020
C6 N3 H14 C5 #5 57 56 36 1 17.826 0.139 0.020
C6 N4 H17 H18 #20 57 56 36 36 -25.342 0.282 0.020
C6 N4 H18 H17 #19 57 56 36 36 27.847 0.340 0.020
H17 N4 H18 C6 #6 36 56 36 57 -25.871 0.293 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.2678
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 41 1 1 1 0 -67.613 0.012 0.000 0.000 0.300
C1 C2 #2 C3 #3 H6 41 1 1 5 0 58.212 0.000 0.000 0.000 -0.141
C1 C2 #2 C3 #3 H7 41 1 1 5 0 172.153 -0.006 0.000 0.000 -0.141
C1 C2 #2 N1 #21 H1 41 1 8 23 0 34.504 0.095 0.000 -0.300 0.500
C1 C2 #2 N1 #21 H4 41 1 8 23 0 -72.767 -0.220 0.000 -0.300 0.500
C2 C3 #3 C4 #4 C5 1 1 1 1 0 90.209 0.900 0.103 0.681 0.332
C2 C3 #3 C4 #4 H9 1 1 1 5 0 -151.665 0.017 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H10 1 1 1 5 0 -35.976 0.452 0.639 -0.630 0.264
C3 C2 #2 C1 #1 O1 1 1 41 32 0 99.839 1.226 0.000 1.263 0.000
C3 C2 #2 C1 #1 O3 1 1 41 32 0 -71.087 1.130 0.000 1.263 0.000
C3 C2 #2 N1 #21 H1 1 1 8 23 0 -88.989 0.238 -0.428 0.323 0.280
C3 C2 #2 N1 #21 H4 1 1 8 23 0 163.740 0.065 -0.428 0.323 0.280
C3 C4 #4 C5 #5 H12 1 1 1 5 0 48.390 0.203 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H13 1 1 1 5 0 167.539 0.005 0.639 -0.630 0.264
C3 C4 #4 C5 #5 N3 1 1 1 56 0 -73.861 0.038 0.000 0.000 0.300
C4 C3 #3 C2 #2 H3 1 1 1 5 0 173.955 0.001 0.639 -0.630 0.264
C4 C3 #3 C2 #2 N1 1 1 1 8 0 55.434 -1.160 -1.420 -0.092 1.101
C4 C5 #5 N3 #23 C6 1 1 56 57 0 142.378 -0.084 -0.870 0.775 -0.406
C4 C5 #5 N3 #23 H14 1 1 56 36 0 -13.704 0.887 0.875 0.668 -0.015
C5 C4 #4 C3 #3 H6 1 1 1 5 0 -35.750 0.457 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H7 1 1 1 5 0 -149.594 0.017 0.639 -0.630 0.264
C5 N3 #23 C6 #6 N2 1 56 57 56 0 19.715 0.662 0.000 6.886 -0.161
C5 N3 #23 C6 #6 N4 1 56 57 56 0 -161.515 0.657 0.000 6.886 -0.161
C6 N3 #23 C5 #5 H12 57 56 1 5 0 20.460 0.477 0.952 -0.715 -0.483
C6 N3 #23 C5 #5 H13 57 56 1 5 0 -97.838 -0.628 0.952 -0.715 -0.483
H1 N1 #21 C2 #2 H3 23 8 1 5 0 151.954 0.054 -0.152 -0.440 0.357
H3 C2 #2 C1 #1 O1 5 1 41 32 0 -141.230 -0.076 0.000 0.000 -0.106
H3 C2 #2 C1 #1 O3 5 1 41 32 0 47.845 -0.010 0.000 0.000 -0.106
H3 C2 #2 C3 #3 H6 5 1 1 5 0 -60.220 -0.832 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H7 5 1 1 5 0 53.721 -0.666 0.284 -1.386 0.314
H3 C2 #2 N1 #21 H4 5 1 8 23 0 44.683 -0.293 -0.152 -0.440 0.357
H6 C3 #3 C2 #2 N1 5 1 1 8 0 -178.741 0.000 -0.744 -1.235 0.337
H6 C3 #3 C4 #4 H9 5 1 1 5 0 82.376 -1.105 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H10 5 1 1 5 0 -161.935 -0.061 0.284 -1.386 0.314
H7 C3 #3 C2 #2 N1 5 1 1 8 0 -64.800 -1.536 -0.744 -1.235 0.337
H7 C3 #3 C4 #4 H9 5 1 1 5 0 -31.467 0.030 0.284 -1.386 0.314
H7 C3 #3 C4 #4 H10 5 1 1 5 0 84.221 -1.105 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H12 5 1 1 5 0 -69.943 -1.011 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H13 5 1 1 5 0 49.207 -0.535 0.284 -1.386 0.314
H9 C4 #4 C5 #5 N3 5 1 1 56 0 167.807 0.032 0.000 0.000 0.324
H10 C4 #4 C5 #5 H12 5 1 1 5 0 175.114 -0.004 0.284 -1.386 0.314
H10 C4 #4 C5 #5 H13 5 1 1 5 0 -65.736 -0.945 0.284 -1.386 0.314
H10 C4 #4 C5 #5 N3 5 1 1 56 0 52.864 0.011 0.000 0.000 0.324
H12 C5 #5 N3 #23 H14 5 1 56 36 0 -135.622 -0.757 -0.958 -0.629 -0.372
H13 C5 #5 N3 #23 H14 5 1 56 36 0 106.080 -1.252 -0.958 -0.629 -0.372
H14 N3 #23 C6 #6 N2 36 56 57 56 0 177.212 0.012 0.000 4.688 0.107
H14 N3 #23 C6 #6 N4 36 56 57 56 0 -4.018 0.129 0.000 4.688 0.107
H15 N2 #22 C6 #6 N3 36 56 57 56 0 -0.968 0.108 0.000 4.688 0.107
H15 N2 #22 C6 #6 N4 36 56 57 56 0 -179.739 0.000 0.000 4.688 0.107
H16 N2 #22 C6 #6 N3 36 56 57 56 0 -175.685 0.028 0.000 4.688 0.107
H16 N2 #22 C6 #6 N4 36 56 57 56 0 5.545 0.149 0.000 4.688 0.107
H17 N4 #24 C6 #6 N2 36 56 57 56 0 -161.531 0.494 0.000 4.688 0.107
H17 N4 #24 C6 #6 N3 36 56 57 56 0 19.663 0.612 0.000 4.688 0.107
H18 N4 #24 C6 #6 N2 36 56 57 56 0 -12.221 0.306 0.000 4.688 0.107
H18 N4 #24 C6 #6 N3 36 56 57 56 0 168.973 0.180 0.000 4.688 0.107
N1 C2 #2 C1 #1 O1 8 1 41 32 0 -23.820 0.098 0.000 0.600 0.000
N1 C2 #2 C1 #1 O3 8 1 41 32 0 165.255 0.039 0.000 0.600 0.000
TOTAL TORSION STRAIN ENERGY = -2.4669
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-225.336 21.630 50.740 -29.110 -244.499 -2.467
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.226 0.290 0.804 -0.514 0.000 3.961 0.068
C5 #5 C1 #1 3.421 0.060 0.413 -0.352 28.399 3.961 0.068
C5 #5 C2 #2 3.506 -0.002 0.287 -0.289 3.763 3.938 0.068
C6 #6 C1 #1 3.150 0.404 0.981 -0.577 112.836 3.938 0.068
C6 #6 C2 #2 4.230 -0.057 0.025 -0.081 15.269 3.914 0.068
C6 #6 C3 #3 4.118 -0.062 0.035 -0.097 0.000 3.914 0.068
C6 #6 C4 #4 3.686 -0.056 0.145 -0.201 0.000 3.914 0.068
H1 #7 C1 #1 2.448 0.584 1.036 -0.451 32.516 3.299 0.033
H1 #7 C3 #3 2.891 0.006 0.155 -0.149 0.000 3.276 0.033
H1 #7 C4 #4 3.017 -0.020 0.093 -0.113 0.000 3.276 0.033
H3 #8 C4 #4 3.549 -0.028 0.034 -0.062 0.000 3.599 0.028
H3 #8 H1 #7 2.880 -0.020 0.014 -0.035 0.000 2.792 0.021
H4 #9 C1 #1 2.761 0.078 0.286 -0.208 28.896 3.299 0.033
H4 #9 C3 #3 3.346 -0.032 0.025 -0.058 0.000 3.276 0.033
H4 #9 H3 #8 2.255 0.106 0.275 -0.169 0.000 2.792 0.021
H6 #10 C1 #1 2.767 0.348 0.669 -0.321 0.000 3.633 0.027
H6 #10 C5 #5 2.682 0.475 0.851 -0.377 0.000 3.599 0.028
H6 #10 H3 #8 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H7 #11 C1 #1 3.472 -0.025 0.049 -0.074 0.000 3.633 0.027
H7 #11 C5 #5 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028
H7 #11 H3 #8 2.401 0.106 0.278 -0.172 0.000 2.970 0.022
H9 #12 C2 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H9 #12 H6 #10 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H9 #12 H7 #11 2.256 0.283 0.539 -0.256 0.000 2.970 0.022
H10 #13 C1 #1 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027
H10 #13 C2 #2 2.782 0.288 0.586 -0.298 0.000 3.599 0.028
H10 #13 H1 #7 2.376 0.032 0.152 -0.121 0.000 2.792 0.021
H10 #13 H6 #10 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #13 H7 #11 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H12 #14 C1 #1 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027
H12 #14 C2 #2 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H12 #14 C3 #3 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H12 #14 C6 #6 2.662 0.472 0.853 -0.380 0.000 3.563 0.029
H12 #14 H6 #10 2.399 0.108 0.280 -0.172 0.000 2.970 0.022
H12 #14 H9 #12 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H12 #14 H10 #13 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #15 C3 #3 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028
H13 #15 C6 #6 3.036 0.041 0.204 -0.163 0.000 3.563 0.029
H13 #15 H9 #12 2.373 0.131 0.316 -0.185 0.000 2.970 0.022
H13 #15 H10 #13 2.533 0.030 0.152 -0.121 0.000 2.970 0.022
H14 #16 C1 #1 2.301 1.202 1.872 -0.670 57.580 3.299 0.033
H14 #16 C2 #2 3.017 -0.020 0.093 -0.113 7.991 3.276 0.033
H14 #16 C3 #3 3.138 -0.031 0.057 -0.088 0.000 3.276 0.033
H14 #16 C4 #4 2.582 0.251 0.560 -0.309 0.000 3.276 0.033
H14 #16 H1 #7 2.670 -0.021 0.016 -0.038 19.777 2.614 0.022
H14 #16 H10 #13 2.440 0.010 0.112 -0.102 0.000 2.792 0.021
H14 #16 H12 #14 2.934 -0.019 0.011 -0.031 0.000 2.792 0.021
H14 #16 H13 #15 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021
H15 #17 C5 #5 2.645 0.167 0.432 -0.265 18.163 3.276 0.033
H15 #17 H12 #14 2.167 0.203 0.422 -0.218 0.000 2.792 0.021
H15 #17 H13 #15 2.839 -0.021 0.017 -0.038 0.000 2.792 0.021
H17 #19 C1 #1 2.482 0.489 0.903 -0.414 53.472 3.299 0.033
H17 #19 H14 #16 2.055 0.170 0.376 -0.205 31.940 2.614 0.022
H18 #20 H16 #18 2.352 -0.005 0.080 -0.086 27.993 2.614 0.022
N1 #21 C4 #4 3.083 0.704 1.440 -0.736 0.000 3.984 0.070
N1 #21 C5 #5 4.175 -0.065 0.038 -0.103 -25.493 3.984 0.070
N1 #21 H6 #10 3.444 -0.022 0.061 -0.084 0.000 3.667 0.028
N1 #21 H7 #11 2.745 0.442 0.804 -0.361 0.000 3.667 0.028
N1 #21 H9 #12 3.849 -0.026 0.015 -0.040 0.000 3.667 0.028
N1 #21 H10 #13 2.671 0.622 1.052 -0.430 0.000 3.667 0.028
N2 #22 C1 #1 4.199 -0.054 0.022 -0.076 -68.440 3.846 0.068
N2 #22 C4 #4 4.349 -0.046 0.013 -0.058 0.000 3.819 0.068
N2 #22 C5 #5 2.945 0.723 1.458 -0.735 -26.332 3.819 0.068
N2 #22 H12 #14 2.671 0.274 0.592 -0.319 0.000 3.409 0.033
N2 #22 H13 #15 3.304 -0.032 0.049 -0.080 0.000 3.409 0.033
N2 #22 H14 #16 3.199 -0.035 0.029 -0.064 -33.343 3.146 0.036
N2 #22 H17 #19 3.180 -0.036 0.031 -0.067 -33.538 3.146 0.036
N2 #22 H18 #20 2.557 0.161 0.438 -0.277 -41.560 3.146 0.036
N3 #23 C1 #1 2.793 1.575 2.645 -1.070 -89.340 3.846 0.068
N3 #23 C2 #2 3.471 -0.029 0.226 -0.255 -13.060 3.819 0.068
N3 #23 C3 #3 3.190 0.169 0.609 -0.439 0.000 3.819 0.068
N3 #23 H6 #10 3.322 -0.032 0.046 -0.078 0.000 3.409 0.033
N3 #23 H9 #12 3.380 -0.033 0.037 -0.069 0.000 3.409 0.033
N3 #23 H10 #13 2.688 0.248 0.554 -0.306 0.000 3.409 0.033
N3 #23 H15 #17 2.564 0.152 0.424 -0.272 -36.191 3.146 0.036
N3 #23 H16 #18 3.244 -0.035 0.024 -0.059 -28.726 3.146 0.036
N3 #23 H17 #19 2.435 0.363 0.742 -0.379 -38.082 3.146 0.036
N3 #23 H18 #20 3.224 -0.035 0.026 -0.061 -28.900 3.146 0.036
N3 #23 N1 #21 4.072 -0.064 0.036 -0.100 67.336 3.872 0.069
N4 #24 C1 #1 3.120 0.312 0.839 -0.526 -91.742 3.846 0.068
N4 #24 C5 #5 3.668 -0.064 0.114 -0.178 -21.213 3.819 0.068
N4 #24 H14 #16 2.365 0.546 1.003 -0.457 -44.870 3.146 0.036
N4 #24 H15 #17 3.215 -0.035 0.027 -0.062 -33.180 3.146 0.036
N4 #24 H16 #18 2.509 0.226 0.539 -0.313 -42.336 3.146 0.036
O1 #25 C3 #3 3.321 0.030 0.360 -0.329 0.000 3.795 0.069
O1 #25 C4 #4 3.487 -0.040 0.199 -0.240 0.000 3.795 0.069
O1 #25 C5 #5 3.515 -0.047 0.181 -0.227 -27.461 3.795 0.069
O1 #25 C6 #6 2.912 0.712 1.450 -0.739 -121.065 3.767 0.070
O1 #25 H1 #7 2.134 0.023 0.126 -0.103 -49.257 2.494 0.019
O1 #25 H3 #8 3.205 -0.031 0.064 -0.095 0.000 3.368 0.034
O1 #25 H10 #13 3.295 -0.034 0.045 -0.079 0.000 3.368 0.034
O1 #25 H14 #16 1.677 0.999 1.481 -0.482 -77.861 2.494 0.019
O1 #25 H17 #19 1.761 0.600 0.954 -0.354 -74.258 2.494 0.019
O1 #25 N1 #21 2.684 2.591 4.030 -1.439 81.178 3.850 0.070
O1 #25 N2 #22 4.185 -0.048 0.012 -0.060 68.210 3.650 0.074
O1 #25 N3 #23 2.515 3.096 4.734 -1.638 98.371 3.650 0.074
O1 #25 N4 #24 2.631 1.881 3.109 -1.228 107.745 3.650 0.074
O3 #26 C3 #3 3.084 0.309 0.840 -0.531 0.000 3.795 0.069
O3 #26 C4 #4 3.898 -0.067 0.049 -0.116 0.000 3.795 0.069
O3 #26 C5 #5 3.791 -0.069 0.070 -0.139 -25.493 3.795 0.069
O3 #26 C6 #6 3.093 0.254 0.756 -0.502 -114.113 3.767 0.070
O3 #26 H3 #8 2.628 0.307 0.652 -0.345 0.000 3.368 0.034
O3 #26 H6 #10 2.826 0.077 0.292 -0.216 0.000 3.368 0.034
O3 #26 N1 #21 3.642 -0.060 0.141 -0.201 60.101 3.850 0.070
O3 #26 N2 #22 3.847 -0.067 0.038 -0.105 74.130 3.650 0.074
O3 #26 N3 #23 3.188 0.037 0.395 -0.358 77.931 3.650 0.074
O3 #26 N4 #24 3.027 0.217 0.717 -0.499 93.876 3.650 0.074
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BARIUM OXALATE MONOHYDRATE 981051405
New Structure Name/Conformational Index: BAOXLM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C1F #4 CO2M
O1F #5 O2CM O2F #6 O2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 C1 #3 41 C1F #4 41
O1F #5 32 O2F #6 32
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C1F #4 0.000
O1F #5 -0.500 O2F #6 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.800 C1F #4 0.800
O1F #5 -0.900 O2F #6 -0.900
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 278.92571
Bond Stretching 5.22012
Angle Bending 10.65904
Out-of-Plane Bending 0.00000
Stretch-Bend 3.20158
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 4.47312
vdW Attraction -2.29138
Net vdW 2.18173
Electrostatic 257.66323
RMS gradient = 1.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756
O2 #2 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756
C1 #3 C1F #4 41 41 0 1.559 1.443 0.116 3.917 5.029
C1F #4 O1F #5 41 32 0 1.283 1.261 0.022 0.326 9.756
C1F #4 O2F #6 41 32 0 1.283 1.261 0.022 0.326 9.756
TOTAL BOND STRAIN ENERGY = 5.2201
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 126.278 130.600 -4.322 0.498 1.181
O1 C1 #3 C1F 32 41 41 0 116.861 107.694 9.167 2.416 1.401
O2 C1 #3 C1F 32 41 41 0 116.861 107.694 9.167 2.416 1.401
C1 C1F #4 O1F 41 41 32 0 116.861 107.694 9.167 2.416 1.401
C1 C1F #4 O2F 41 41 32 0 116.861 107.694 9.167 2.416 1.401
O1F C1F #4 O2F 32 41 32 0 126.278 130.600 -4.322 0.498 1.181
TOTAL ANGLE STRAIN ENERGY = 10.6590
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O2 C1 #3 O1 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O1 C1 #3 C1F 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1F C1 #3 O1 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O2 C1 #3 C1F 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1F C1 #3 O2 41 41 32 0 116.861 9.167 0.116 0.804 0.300
C1 C1F #4 O1F 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O1F C1F #4 C1 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1 C1F #4 O2F 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O2F C1F #4 C1 32 41 41 0 116.861 9.167 0.022 0.152 0.300
O1F C1F #4 O2F 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O2F C1F #4 O1F 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = 3.2016
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C1F #4 32 41 32 41 0.000 0.000 0.180
O1 C1 C1F O2 #2 32 41 41 32 0.000 0.000 0.180
O2 C1 C1F O1 #1 32 41 41 32 0.000 0.000 0.180
C1 C1F O1F O2F #6 41 41 32 32 0.000 0.000 0.180
C1 C1F O2F O1F #5 41 41 32 32 0.000 0.000 0.180
O1F C1F O2F C1 #3 32 41 32 41 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #3 C1F #4 O1F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000
O1 C1 #3 C1F #4 O2F 32 41 41 32 0 180.000 0.000 0.000 1.800 0.000
O2 C1 #3 C1F #4 O1F 32 41 41 32 0 -180.000 0.000 0.000 1.800 0.000
O2 C1 #3 C1F #4 O2F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
259.845 2.182 4.473 -2.291 257.663 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1F #5 O1 #1 2.719 1.166 2.140 -0.974 72.860 3.620 0.076
O1F #5 O2 #2 3.554 -0.076 0.096 -0.172 55.972 3.620 0.076
O2F #6 O1 #1 3.554 -0.076 0.096 -0.172 55.972 3.620 0.076
O2F #6 O2 #2 2.719 1.166 2.140 -0.974 72.860 3.620 0.076
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON 981051405
New Structure Name/Conformational Index: BBSPRT10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR S1 #2 S S2 #3 SO2N O1 #4 O=C
O2 #5 O2S O3 #6 O2S N1 #7 NSO2 C1 #8 C=OS
C2 #9 CR4R C3 #10 CR4R C4 #11 CB C5 #12 CB
C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB
H1 #17 HNSO H2 #18 HC H31 #19 HC H32 #20 HC
H5 #21 HC H6 #22 HC H8 #23 HC H9 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 S1 #2 15 S2 #3 18 O1 #4 7
O2 #5 32 O3 #6 32 N1 #7 43 C1 #8 3
C2 #9 20 C3 #10 20 C4 #11 37 C5 #12 37
C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37
H1 #17 28 H2 #18 5 H31 #19 5 H32 #20 5
H5 #21 5 H6 #22 5 H8 #23 5 H9 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 S1 #2 0.000 S2 #3 0.000 O1 #4 0.000
O2 #5 0.000 O3 #6 0.000 N1 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
H1 #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H5 #21 0.000 H6 #22 0.000 H8 #23 0.000 H9 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.111 S1 #2 -0.358 S2 #3 1.447 O1 #4 -0.570
O2 #5 -0.650 O3 #6 -0.650 N1 #7 -0.865 C1 #8 0.658
C2 #9 0.360 C3 #10 0.217 C4 #11 -0.009 C5 #12 -0.150
C6 #13 -0.150 C7 #14 0.111 C8 #15 -0.150 C9 #16 -0.150
H1 #17 0.420 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H5 #21 0.150 H6 #22 0.150 H8 #23 0.150 H9 #24 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -13.55386
Bond Stretching 2.36707
Angle Bending 5.89776
Out-of-Plane Bending 0.02771
Stretch-Bend 0.02138
Bond Torsion
Rotatable Bonds -8.47150
Ring Bonds 1.85243
Total Torsion -6.61907
Nonbonded
vdW Repulsion 39.90446
vdW Attraction -24.47987
Net vdW 15.42460
Electrostatic -30.67330
RMS gradient = 3.34E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C7 #14 13 37 0 1.891 1.891 0.000 0.000 3.031
S1 #2 C1 #8 15 3 0 1.722 1.748 -0.026 0.181 3.536
S1 #2 C3 #10 15 20 0 1.815 1.822 -0.007 0.010 2.757
S2 #3 O2 #5 18 32 0 1.445 1.450 -0.005 0.017 10.748
S2 #3 O3 #6 18 32 0 1.445 1.450 -0.005 0.021 10.748
S2 #3 N1 #7 18 43 0 1.680 1.710 -0.030 0.220 3.301
S2 #3 C4 #11 18 37 0 1.773 1.770 0.003 0.002 3.281
O1 #4 C1 #8 7 3 0 1.211 1.222 -0.011 0.118 12.950
N1 #7 C2 #9 43 20 0 1.506 1.487 0.019 0.095 3.737
N1 #7 H1 #17 43 28 0 1.022 1.028 -0.006 0.019 6.265
C1 #8 C2 #9 3 20 0 1.565 1.530 0.035 0.272 3.298
C2 #9 C3 #10 20 20 0 1.552 1.526 0.026 0.164 3.663
C2 #9 H2 #18 20 5 0 1.100 1.093 0.007 0.017 4.852
C3 #10 H31 #19 20 5 0 1.096 1.093 0.003 0.003 4.852
C3 #10 H32 #20 20 5 0 1.094 1.093 0.001 0.001 4.852
C4 #11 C5 #12 37 37 0 1.399 1.374 0.025 0.231 5.573
C4 #11 C9 #16 37 37 0 1.399 1.374 0.025 0.238 5.573
C5 #12 C6 #13 37 37 0 1.396 1.374 0.022 0.189 5.573
C5 #12 H5 #21 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #13 C7 #14 37 37 0 1.396 1.374 0.022 0.179 5.573
C6 #13 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #14 C8 #15 37 37 0 1.396 1.374 0.022 0.183 5.573
C8 #15 C9 #16 37 37 0 1.396 1.374 0.022 0.187 5.573
C8 #15 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #16 H9 #24 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 2.3671
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #2 C3 3 15 20 4 76.977 79.842 -2.865 0.306 1.666
O2 S2 #3 O3 32 18 32 0 122.335 120.924 1.411 0.068 1.569
O2 S2 #3 N1 32 18 43 0 107.077 108.548 -1.471 0.075 1.569
O2 S2 #3 C4 32 18 37 0 108.416 105.280 3.136 0.316 1.497
O3 S2 #3 N1 32 18 43 0 106.199 108.548 -2.349 0.193 1.569
O3 S2 #3 C4 32 18 37 0 108.213 105.280 2.933 0.277 1.497
N1 S2 #3 C4 43 18 37 0 102.914 99.200 3.714 0.417 1.416
S2 N1 #7 C2 18 43 20 0 125.004 123.768 1.236 0.032 0.961
S2 N1 #7 H1 18 43 28 0 111.256 116.881 -5.625 0.453 0.628
C2 N1 #7 H1 20 43 28 0 117.656 115.000 2.656 0.095 0.626
S1 C1 #8 O1 15 3 7 0 127.990 123.313 4.677 0.511 1.101
S1 C1 #8 C2 15 3 20 4 94.708 91.041 3.667 0.386 1.345
O1 C1 #8 C2 7 3 20 0 137.278 129.492 7.786 0.896 0.713
N1 C2 #9 C1 43 20 3 0 117.805 116.707 1.098 0.025 0.960
N1 C2 #9 C3 43 20 20 0 116.117 116.540 -0.423 0.004 0.964
N1 C2 #9 H2 43 20 5 0 109.238 111.686 -2.448 0.088 0.655
C1 C2 #9 C3 3 20 20 4 89.928 88.961 0.967 0.031 1.524
C1 C2 #9 H2 3 20 5 0 111.004 112.989 -1.985 0.055 0.624
C3 C2 #9 H2 20 20 5 0 111.627 113.940 -2.313 0.067 0.564
S1 C3 #10 C2 15 20 20 4 91.584 90.483 1.101 0.035 1.324
S1 C3 #10 H31 15 20 5 0 113.400 114.339 -0.939 0.011 0.562
S1 C3 #10 H32 15 20 5 0 114.919 114.339 0.580 0.004 0.562
C2 C3 #10 H31 20 20 5 0 114.380 113.940 0.440 0.002 0.564
C2 C3 #10 H32 20 20 5 0 114.125 113.940 0.185 0.000 0.564
H31 C3 #10 H32 5 20 5 0 107.964 109.107 -1.143 0.013 0.439
S2 C4 #11 C5 18 37 37 0 119.362 113.991 5.371 0.626 1.029
S2 C4 #11 C9 18 37 37 0 119.848 113.991 5.857 0.742 1.029
C5 C4 #11 C9 37 37 37 0 120.762 119.977 0.785 0.009 0.669
C4 C5 #12 C6 37 37 37 0 119.475 119.977 -0.502 0.004 0.669
C4 C5 #12 H5 37 37 5 0 120.951 120.571 0.380 0.002 0.563
C6 C5 #12 H5 37 37 5 0 119.573 120.571 -0.998 0.012 0.563
C5 C6 #13 C7 37 37 37 0 119.797 119.977 -0.180 0.000 0.669
C5 C6 #13 H6 37 37 5 0 119.593 120.571 -0.978 0.012 0.563
C7 C6 #13 H6 37 37 5 0 120.610 120.571 0.039 0.000 0.563
BR1 C7 #14 C6 13 37 37 0 119.681 118.117 1.564 0.049 0.917
BR1 C7 #14 C8 13 37 37 0 119.633 118.117 1.516 0.046 0.917
C6 C7 #14 C8 37 37 37 0 120.686 119.977 0.709 0.007 0.669
C7 C8 #15 C9 37 37 37 0 119.776 119.977 -0.201 0.001 0.669
C7 C8 #15 H8 37 37 5 0 120.557 120.571 -0.014 0.000 0.563
C9 C8 #15 H8 37 37 5 0 119.667 120.571 -0.904 0.010 0.563
C4 C9 #16 C8 37 37 37 0 119.487 119.977 -0.489 0.004 0.669
C4 C9 #16 H9 37 37 5 0 120.986 120.571 0.415 0.002 0.563
C8 C9 #16 H9 37 37 5 0 119.525 120.571 -1.046 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 5.8978
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #2 C3 3 15 20 4 76.977 -2.865 -0.026 0.056 0.300
C3 S1 #2 C1 20 15 3 4 76.977 -2.865 -0.007 0.015 0.300
O2 S2 #3 O3 32 18 32 0 122.335 1.411 -0.005 -0.007 0.404
O3 S2 #3 O2 32 18 32 0 122.335 1.411 -0.005 -0.007 0.404
O2 S2 #3 N1 32 18 43 0 107.077 -1.471 -0.005 0.007 0.384
N1 S2 #3 O2 43 18 32 0 107.077 -1.471 -0.030 0.031 0.281
O2 S2 #3 C4 32 18 37 0 108.416 3.136 -0.005 -0.011 0.300
C4 S2 #3 O2 37 18 32 0 108.416 3.136 0.003 0.007 0.300
O3 S2 #3 N1 32 18 43 0 106.199 -2.349 -0.005 0.012 0.384
N1 S2 #3 O3 43 18 32 0 106.199 -2.349 -0.030 0.049 0.281
O3 S2 #3 C4 32 18 37 0 108.213 2.933 -0.005 -0.011 0.300
C4 S2 #3 O3 37 18 32 0 108.213 2.933 0.003 0.007 0.300
N1 S2 #3 C4 43 18 37 0 102.914 3.714 -0.030 -0.083 0.300
C4 S2 #3 N1 37 18 43 0 102.914 3.714 0.003 0.009 0.300
S2 N1 #7 C2 18 43 20 0 125.004 1.236 -0.030 -0.046 0.500
C2 N1 #7 S2 20 43 18 0 125.004 1.236 0.019 0.018 0.300
S2 N1 #7 H1 18 43 28 0 111.256 -5.625 -0.030 0.146 0.350
H1 N1 #7 S2 28 43 18 0 111.256 -5.625 -0.006 0.005 0.050
C2 N1 #7 H1 20 43 28 0 117.656 2.656 0.019 0.038 0.300
H1 N1 #7 C2 28 43 20 0 117.656 2.656 -0.006 -0.004 0.100
S1 C1 #8 O1 15 3 7 0 127.990 4.677 -0.026 -0.153 0.500
O1 C1 #8 S1 7 3 15 0 127.990 4.677 -0.011 -0.039 0.300
S1 C1 #8 C2 15 3 20 4 94.708 3.667 -0.026 -0.120 0.500
C2 C1 #8 S1 20 3 15 4 94.708 3.667 0.035 0.097 0.300
O1 C1 #8 C2 7 3 20 0 137.278 7.786 -0.011 -0.188 0.865
C2 C1 #8 O1 20 3 7 0 137.278 7.786 0.035 -0.124 -0.181
N1 C2 #9 C1 43 20 3 0 117.805 1.098 0.019 0.016 0.300
C1 C2 #9 N1 3 20 43 0 117.805 1.098 0.035 0.029 0.300
N1 C2 #9 C3 43 20 20 0 116.117 -0.423 0.019 -0.006 0.300
C3 C2 #9 N1 20 20 43 0 116.117 -0.423 0.026 -0.008 0.300
N1 C2 #9 H2 43 20 5 0 109.238 -2.448 0.019 -0.035 0.300
H2 C2 #9 N1 5 20 43 0 109.238 -2.448 0.007 -0.004 0.100
C1 C2 #9 C3 3 20 20 4 89.928 0.967 0.035 0.052 0.607
C3 C2 #9 C1 20 20 3 4 89.928 0.967 0.026 0.027 0.437
C1 C2 #9 H2 3 20 5 0 111.004 -1.985 0.035 0.009 -0.049
H2 C2 #9 C1 5 20 3 0 111.004 -1.985 0.007 -0.006 0.171
C3 C2 #9 H2 20 20 5 0 111.627 -2.313 0.026 -0.012 0.079
H2 C2 #9 C3 5 20 20 0 111.627 -2.313 0.007 -0.004 0.101
S1 C3 #10 C2 15 20 20 4 91.584 1.101 -0.007 -0.010 0.500
C2 C3 #10 S1 20 20 15 4 91.584 1.101 0.026 0.021 0.300
S1 C3 #10 H31 15 20 5 0 113.400 -0.939 -0.007 0.006 0.350
H31 C3 #10 S1 5 20 15 0 113.400 -0.939 0.003 0.000 0.050
S1 C3 #10 H32 15 20 5 0 114.919 0.580 -0.007 -0.004 0.350
H32 C3 #10 S1 5 20 15 0 114.919 0.580 0.001 0.000 0.050
C2 C3 #10 H31 20 20 5 0 114.380 0.440 0.026 0.002 0.079
H31 C3 #10 C2 5 20 20 0 114.380 0.440 0.003 0.000 0.101
C2 C3 #10 H32 20 20 5 0 114.125 0.185 0.026 0.001 0.079
H32 C3 #10 C2 5 20 20 0 114.125 0.185 0.001 0.000 0.101
H31 C3 #10 H32 5 20 5 0 107.964 -1.143 0.003 -0.002 0.182
H32 C3 #10 H31 5 20 5 0 107.964 -1.143 0.001 -0.001 0.182
S2 C4 #11 C5 18 37 37 0 119.362 5.371 0.003 0.021 0.500
C5 C4 #11 S2 37 37 18 0 119.362 5.371 0.025 0.100 0.300
S2 C4 #11 C9 18 37 37 0 119.848 5.857 0.003 0.023 0.500
C9 C4 #11 S2 37 37 18 0 119.848 5.857 0.025 0.110 0.300
C5 C4 #11 C9 37 37 37 0 120.762 0.785 0.025 -0.020 -0.411
C9 C4 #11 C5 37 37 37 0 120.762 0.785 0.025 -0.020 -0.411
C4 C5 #12 C6 37 37 37 0 119.475 -0.502 0.025 0.013 -0.411
C6 C5 #12 C4 37 37 37 0 119.475 -0.502 0.022 0.011 -0.411
C4 C5 #12 H5 37 37 5 0 120.951 0.380 0.025 0.006 0.250
H5 C5 #12 C4 5 37 37 0 120.951 0.380 0.004 0.001 0.279
C6 C5 #12 H5 37 37 5 0 119.573 -0.998 0.022 -0.014 0.250
H5 C5 #12 C6 5 37 37 0 119.573 -0.998 0.004 -0.003 0.279
C5 C6 #13 C7 37 37 37 0 119.797 -0.180 0.022 0.004 -0.411
C7 C6 #13 C5 37 37 37 0 119.797 -0.180 0.022 0.004 -0.411
C5 C6 #13 H6 37 37 5 0 119.593 -0.978 0.022 -0.014 0.250
H6 C6 #13 C5 5 37 37 0 119.593 -0.978 0.003 -0.002 0.279
C7 C6 #13 H6 37 37 5 0 120.610 0.039 0.022 0.001 0.250
H6 C6 #13 C7 5 37 37 0 120.610 0.039 0.003 0.000 0.279
BR1 C7 #14 C6 13 37 37 0 119.681 1.564 0.000 -0.001 0.500
C6 C7 #14 BR1 37 37 13 0 119.681 1.564 0.022 0.025 0.300
BR1 C7 #14 C8 13 37 37 0 119.633 1.516 0.000 -0.001 0.500
C8 C7 #14 BR1 37 37 13 0 119.633 1.516 0.022 0.025 0.300
C6 C7 #14 C8 37 37 37 0 120.686 0.709 0.022 -0.016 -0.411
C8 C7 #14 C6 37 37 37 0 120.686 0.709 0.022 -0.016 -0.411
C7 C8 #15 C9 37 37 37 0 119.776 -0.201 0.022 0.005 -0.411
C9 C8 #15 C7 37 37 37 0 119.776 -0.201 0.022 0.005 -0.411
C7 C8 #15 H8 37 37 5 0 120.557 -0.014 0.022 0.000 0.250
H8 C8 #15 C7 5 37 37 0 120.557 -0.014 0.003 0.000 0.279
C9 C8 #15 H8 37 37 5 0 119.667 -0.904 0.022 -0.013 0.250
H8 C8 #15 C9 5 37 37 0 119.667 -0.904 0.003 -0.002 0.279
C4 C9 #16 C8 37 37 37 0 119.487 -0.489 0.025 0.013 -0.411
C8 C9 #16 C4 37 37 37 0 119.487 -0.489 0.022 0.011 -0.411
C4 C9 #16 H9 37 37 5 0 120.986 0.415 0.025 0.007 0.250
H9 C9 #16 C4 5 37 37 0 120.986 0.415 0.004 0.001 0.279
C8 C9 #16 H9 37 37 5 0 119.525 -1.046 0.022 -0.014 0.250
H9 C9 #16 C8 5 37 37 0 119.525 -1.046 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0214
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 N1 C2 H1 #17 18 43 20 28 26.224 0.000 0.000
S2 N1 H1 C2 #9 18 43 28 20 -22.854 0.000 0.000
C2 N1 H1 S2 #3 20 43 28 18 24.120 0.000 0.000
S1 C1 O1 C2 #9 15 3 7 20 -1.576 0.007 0.130
S1 C1 C2 O1 #4 15 3 20 7 1.246 0.004 0.130
O1 C1 C2 S1 #2 7 3 20 15 -1.831 0.010 0.130
S2 C4 C5 C9 #16 18 37 37 37 -1.638 0.002 0.035
S2 C4 C9 C5 #12 18 37 37 37 1.646 0.002 0.035
C5 C4 C9 S2 #3 37 37 37 18 -1.661 0.002 0.035
C4 C5 C6 H5 #21 37 37 37 5 -0.212 0.000 0.015
C4 C5 H5 C6 #13 37 37 5 37 0.215 0.000 0.015
C6 C5 H5 C4 #11 37 37 5 37 -0.212 0.000 0.015
C5 C6 C7 H6 #22 37 37 37 5 -0.100 0.000 0.015
C5 C6 H6 C7 #14 37 37 5 37 0.099 0.000 0.015
C7 C6 H6 C5 #12 37 37 5 37 -0.100 0.000 0.015
BR1 C7 C6 C8 #15 13 37 37 37 0.310 0.000 0.035
BR1 C7 C8 C6 #13 13 37 37 37 -0.310 0.000 0.035
C6 C7 C8 BR1 #1 37 37 37 13 0.313 0.000 0.035
C7 C8 C9 H8 #23 37 37 37 5 0.232 0.000 0.015
C7 C8 H8 C9 #16 37 37 5 37 -0.234 0.000 0.015
C9 C8 H8 C7 #14 37 37 5 37 0.232 0.000 0.015
C4 C9 C8 H9 #24 37 37 37 5 -0.248 0.000 0.015
C4 C9 H9 C8 #15 37 37 5 37 0.252 0.000 0.015
C8 C9 H9 C4 #11 37 37 5 37 -0.248 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0277
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C7 #14 C6 #13 C5 13 37 37 37 0 -179.952 0.000 0.000 7.000 0.000
BR1 C7 #14 C6 #13 H6 13 37 37 5 0 0.164 0.000 0.000 7.000 0.000
BR1 C7 #14 C8 #15 C9 13 37 37 37 0 -179.985 0.000 0.000 7.000 0.000
BR1 C7 #14 C8 #15 H8 13 37 37 5 0 0.285 0.000 0.000 7.000 0.000
S1 C1 #8 C2 #9 N1 15 3 20 43 0 -141.041 -0.218 0.000 0.000 -0.300
S1 C1 #8 C2 #9 C3 15 3 20 20 4 -21.239 -0.216 0.000 0.000 -0.300
S1 C1 #8 C2 #9 H2 15 3 20 5 0 91.983 -0.166 0.000 0.000 -0.300
S1 C3 #10 C2 #9 N1 15 20 20 43 0 141.298 0.144 0.000 0.000 0.200
S1 C3 #10 C2 #9 C1 15 20 20 3 4 20.041 0.000 0.000 0.000 0.000
S1 C3 #10 C2 #9 H2 15 20 20 5 0 -92.608 0.114 0.000 0.000 0.200
S2 N1 #7 C2 #9 C1 18 43 20 3 0 -100.844 0.228 0.000 0.000 0.297
S2 N1 #7 C2 #9 C3 18 43 20 20 0 154.267 0.116 0.000 0.000 0.297
S2 N1 #7 C2 #9 H2 18 43 20 5 0 26.979 0.172 0.000 0.000 0.297
S2 C4 #11 C5 #12 C6 18 37 37 37 0 179.571 0.000 0.000 7.000 0.000
S2 C4 #11 C5 #12 H5 18 37 37 5 0 -0.676 0.001 0.000 7.000 0.000
S2 C4 #11 C9 #16 C8 18 37 37 37 0 -179.500 0.001 0.000 7.000 0.000
S2 C4 #11 C9 #16 H9 18 37 37 5 0 0.211 0.000 0.000 7.000 0.000
O1 C1 #8 S1 #2 C3 7 3 15 20 0 -159.884 0.168 0.000 1.423 0.000
O1 C1 #8 C2 #9 N1 7 3 20 43 0 37.122 0.273 0.000 0.400 0.400
O1 C1 #8 C2 #9 C3 7 3 20 20 0 156.923 0.000 0.000 0.000 0.000
O1 C1 #8 C2 #9 H2 7 3 20 5 0 -89.854 -0.065 0.000 0.000 -0.131
O2 S2 #3 N1 #7 C2 32 18 43 20 0 -61.157 0.000 0.000 0.000 0.350
O2 S2 #3 N1 #7 H1 32 18 43 28 0 147.147 0.143 0.528 0.342 0.000
O2 S2 #3 C4 #11 C5 32 18 37 37 0 -166.011 -0.137 -0.173 -0.965 -0.610
O2 S2 #3 C4 #11 C9 32 18 37 37 0 12.101 -0.764 -0.173 -0.965 -0.610
O3 S2 #3 N1 #7 C2 32 18 43 20 0 166.629 0.041 0.000 0.000 0.350
O3 S2 #3 N1 #7 H1 32 18 43 28 0 14.932 0.542 0.528 0.342 0.000
O3 S2 #3 C4 #11 C5 32 18 37 37 0 -31.340 -0.705 -0.173 -0.965 -0.610
O3 S2 #3 C4 #11 C9 32 18 37 37 0 146.772 -0.660 -0.173 -0.965 -0.610
N1 S2 #3 C4 #11 C5 43 18 37 37 0 80.793 -1.664 0.228 -1.741 -0.371
N1 S2 #3 C4 #11 C9 43 18 37 37 0 -101.096 -1.872 0.228 -1.741 -0.371
N1 C2 #9 C3 #10 H31 43 20 20 5 0 24.636 0.128 0.000 0.000 0.200
N1 C2 #9 C3 #10 H32 43 20 20 5 0 -100.393 0.152 0.000 0.000 0.200
C1 S1 #2 C3 #10 C2 3 15 20 20 4 -18.643 0.262 0.000 0.000 0.336
C1 S1 #2 C3 #10 H31 3 15 20 5 0 98.868 0.243 0.000 0.000 0.336
C1 S1 #2 C3 #10 H32 3 15 20 5 0 -136.270 0.279 0.000 0.000 0.336
C1 C2 #9 N1 #7 H1 3 20 43 28 0 49.230 0.023 0.000 0.000 0.297
C1 C2 #9 C3 #10 H31 3 20 20 5 0 -96.621 0.056 0.000 0.000 0.083
C1 C2 #9 C3 #10 H32 3 20 20 5 0 138.350 0.065 0.000 0.000 0.083
C2 N1 #7 S2 #3 C4 20 43 18 37 0 53.017 0.012 0.000 0.000 0.350
C2 C1 #8 S1 #2 C3 20 3 15 20 4 18.534 0.144 0.000 1.423 0.000
C3 C2 #9 N1 #7 H1 20 20 43 28 0 -55.659 0.004 0.000 0.000 0.297
C4 S2 #3 N1 #7 H1 37 18 43 28 0 -98.679 -3.951 -2.014 -1.646 -2.068
C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.607 0.001 0.000 7.000 0.000
C4 C5 #12 C6 #13 H6 37 37 37 5 0 179.279 0.001 0.000 7.000 0.000
C4 C9 #16 C8 #15 C7 37 37 37 37 0 0.482 0.000 0.000 7.000 0.000
C4 C9 #16 C8 #15 H8 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000
C5 C4 #11 C9 #16 C8 37 37 37 37 0 -1.415 0.004 0.000 7.000 0.000
C5 C4 #11 C9 #16 H9 37 37 37 5 0 178.295 0.006 0.000 7.000 0.000
C5 C6 #13 C7 #14 C8 37 37 37 37 0 -0.313 0.000 0.000 7.000 0.000
C6 C5 #12 C4 #11 C9 37 37 37 37 0 1.477 0.005 0.000 7.000 0.000
C6 C7 #14 C8 #15 C9 37 37 37 37 0 0.375 0.000 0.000 7.000 0.000
C6 C7 #14 C8 #15 H8 37 37 37 5 0 -179.355 0.001 0.000 7.000 0.000
C7 C6 #13 C5 #12 H5 37 37 37 5 0 179.637 0.000 0.000 7.000 0.000
C7 C8 #15 C9 #16 H9 37 37 37 5 0 -179.233 0.001 0.000 7.000 0.000
C8 C7 #14 C6 #13 H6 37 37 37 5 0 179.803 0.000 0.000 7.000 0.000
C9 C4 #11 C5 #12 H5 37 37 37 5 0 -178.769 0.003 0.000 7.000 0.000
H1 N1 #7 C2 #9 H2 28 43 20 5 0 177.053 0.002 0.000 0.000 0.297
H2 C2 #9 C3 #10 H31 5 20 20 5 0 150.730 0.204 0.000 0.000 0.424
H2 C2 #9 C3 #10 H32 5 20 20 5 0 25.701 0.259 0.000 0.000 0.424
H5 C5 #12 C6 #13 H6 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000
H8 C8 #15 C9 #16 H9 5 37 37 5 0 0.500 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -6.6191
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.720 15.425 39.904 -24.480 -30.673 -8.472
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S2 #3 S1 #2 5.196 -0.112 0.016 -0.128 -32.794 4.203 0.258
O1 #4 S2 #3 4.175 -0.100 0.036 -0.137 -64.822 3.784 0.130
N1 #7 S1 #2 3.752 -0.037 0.474 -0.511 20.284 4.162 0.130
N1 #7 O1 #4 3.267 0.021 0.345 -0.324 37.022 3.717 0.070
C1 #8 S2 #3 3.843 -0.127 0.217 -0.345 60.911 3.990 0.135
C2 #9 O2 #5 3.256 0.079 0.453 -0.374 -17.629 3.795 0.069
C2 #9 O3 #6 3.933 -0.066 0.044 -0.109 -14.633 3.795 0.069
C3 #10 S2 #3 4.151 -0.125 0.075 -0.200 18.614 3.968 0.135
C3 #10 O1 #4 3.383 -0.021 0.238 -0.259 -8.974 3.747 0.067
C4 #11 BR1 #1 4.668 -0.129 0.050 -0.179 0.070 4.265 0.162
C4 #11 O1 #4 3.508 -0.010 0.239 -0.249 0.479 3.916 0.061
C4 #11 C1 #8 3.630 0.005 0.299 -0.293 -0.534 4.095 0.067
C4 #11 C2 #9 3.254 0.407 0.980 -0.572 -0.244 4.075 0.067
C5 #12 BR1 #1 4.159 -0.158 0.222 -0.381 0.985 4.265 0.162
C5 #12 O1 #4 3.432 0.024 0.311 -0.287 8.154 3.916 0.061
C5 #12 O2 #5 3.887 -0.064 0.080 -0.144 6.168 3.955 0.064
C5 #12 O3 #6 2.997 0.873 1.649 -0.776 7.969 3.955 0.064
C5 #12 N1 #7 3.401 0.154 0.580 -0.426 9.365 4.055 0.068
C5 #12 C1 #8 3.951 -0.064 0.105 -0.169 -8.192 4.095 0.067
C5 #12 C2 #9 4.013 -0.066 0.081 -0.147 -4.413 4.075 0.067
C6 #13 S2 #3 4.044 -0.133 0.159 -0.292 -13.204 4.100 0.133
C6 #13 O1 #4 3.761 -0.057 0.101 -0.158 7.449 3.916 0.061
C6 #13 O3 #6 4.364 -0.050 0.018 -0.067 7.335 3.955 0.064
C6 #13 N1 #7 4.633 -0.045 0.012 -0.057 9.201 4.055 0.068
C6 #13 C1 #8 4.557 -0.050 0.017 -0.066 -7.114 4.095 0.067
C7 #14 S2 #3 4.551 -0.100 0.034 -0.134 11.592 4.100 0.133
C7 #14 O1 #4 4.137 -0.055 0.030 -0.085 -5.018 3.916 0.061
C7 #14 C4 #11 2.778 4.198 6.122 -1.924 -0.088 4.193 0.068
C8 #15 S2 #3 4.049 -0.133 0.157 -0.290 -13.189 4.100 0.133
C8 #15 O1 #4 4.224 -0.051 0.023 -0.074 6.643 3.916 0.061
C8 #15 O2 #5 4.333 -0.051 0.020 -0.071 7.387 3.955 0.064
C8 #15 C1 #8 4.618 -0.047 0.014 -0.061 -7.021 4.095 0.067
C8 #15 C2 #9 4.706 -0.042 0.010 -0.052 -3.770 4.075 0.067
C8 #15 C5 #12 2.802 3.865 5.688 -1.823 1.965 4.193 0.068
C9 #16 BR1 #1 4.159 -0.158 0.223 -0.381 0.985 4.265 0.162
C9 #16 O1 #4 3.933 -0.061 0.057 -0.118 7.128 3.916 0.061
C9 #16 O2 #5 2.943 1.111 1.983 -0.872 8.114 3.955 0.064
C9 #16 O3 #6 3.831 -0.062 0.097 -0.159 6.257 3.955 0.064
C9 #16 N1 #7 3.608 -0.001 0.290 -0.291 8.835 4.055 0.068
C9 #16 C1 #8 4.020 -0.066 0.085 -0.151 -8.054 4.095 0.067
C9 #16 C2 #9 3.700 -0.027 0.222 -0.250 -4.782 4.075 0.067
C9 #16 C6 #13 2.801 3.870 5.695 -1.825 1.965 4.193 0.068
H1 #17 O3 #6 2.510 -0.019 0.017 -0.036 -26.559 2.494 0.019
H1 #17 C1 #8 2.906 0.008 0.158 -0.150 23.284 3.299 0.033
H1 #17 C3 #10 2.904 0.003 0.148 -0.145 7.685 3.276 0.033
H1 #17 C4 #11 3.222 -0.027 0.063 -0.090 -0.288 3.403 0.031
H1 #17 C5 #12 3.543 -0.029 0.019 -0.048 -5.822 3.403 0.031
H2 #18 S1 #2 2.921 0.776 1.382 -0.606 0.000 3.929 0.044
H2 #18 S2 #3 2.907 0.337 0.807 -0.469 0.000 3.643 0.054
H2 #18 O1 #4 3.137 -0.033 0.064 -0.097 0.000 3.280 0.036
H2 #18 O2 #5 2.888 0.040 0.227 -0.187 0.000 3.368 0.034
H2 #18 C4 #11 3.192 0.051 0.202 -0.151 0.000 3.793 0.025
H2 #18 C9 #16 3.235 0.035 0.173 -0.138 0.000 3.793 0.025
H31 #19 N1 #7 2.736 0.336 0.665 -0.329 0.000 3.563 0.030
H31 #19 C1 #8 2.795 0.301 0.601 -0.300 0.000 3.633 0.027
H31 #19 H1 #17 2.675 -0.020 0.036 -0.056 0.000 2.792 0.021
H31 #19 H2 #18 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022
H32 #20 N1 #7 3.225 -0.011 0.103 -0.114 0.000 3.563 0.030
H32 #20 C1 #8 3.126 0.028 0.174 -0.146 0.000 3.633 0.027
H32 #20 H2 #18 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H5 #21 S2 #3 2.893 0.365 0.849 -0.484 18.368 3.643 0.054
H5 #21 O3 #6 2.671 0.237 0.547 -0.310 -11.899 3.368 0.034
H5 #21 N1 #7 3.386 -0.026 0.057 -0.083 -12.539 3.563 0.030
H5 #21 C7 #14 3.399 -0.004 0.096 -0.100 1.202 3.793 0.025
H5 #21 C8 #15 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H5 #21 C9 #16 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H6 #22 BR1 #1 2.971 0.693 1.332 -0.639 -1.373 3.900 0.055
H6 #22 C4 #11 3.399 -0.004 0.096 -0.101 -0.097 3.793 0.025
H6 #22 C8 #15 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H6 #22 C9 #16 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H6 #22 H5 #21 2.470 0.060 0.203 -0.143 2.224 2.970 0.022
H8 #23 BR1 #1 2.969 0.699 1.341 -0.642 -1.374 3.900 0.055
H8 #23 C4 #11 3.399 -0.004 0.096 -0.100 -0.097 3.793 0.025
H8 #23 C5 #12 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H8 #23 C6 #13 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H9 #24 S2 #3 2.905 0.340 0.811 -0.471 18.291 3.643 0.054
H9 #24 O2 #5 2.550 0.473 0.891 -0.418 -12.454 3.368 0.034
H9 #24 N1 #7 3.752 -0.027 0.015 -0.042 -11.334 3.563 0.030
H9 #24 C2 #9 3.720 -0.027 0.018 -0.045 4.757 3.599 0.028
H9 #24 C5 #12 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H9 #24 C6 #13 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H9 #24 C7 #14 3.399 -0.004 0.096 -0.100 1.202 3.793 0.025
H9 #24 H2 #18 2.987 -0.022 0.020 -0.042 0.000 2.970 0.022
H9 #24 H8 #23 2.470 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT 981051405
New Structure Name/Conformational Index: BEVJER10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CE4R C2 #2 CE4R C3 #3 C=C C4 #4 CSP
N5 #5 NSP C6 #6 CSP N7 #7 NSP C8 #8 C=C
C9 #9 CSP N10 #10 NSP C11 #11 CSP N12 #12 NSP
C1B #13 CE4R C2B #14 CE4R C3B #15 C=C C8B #16 C=C
C4B #17 CSP C6B #18 CSP C9B #19 CSP C11B #20 CSP
N5B #21 NSP N7B #22 NSP N10B #23 NSP N12B #24 NSP
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 30 C2 #2 30 C3 #3 2 C4 #4 4
N5 #5 42 C6 #6 4 N7 #7 42 C8 #8 2
C9 #9 4 N10 #10 42 C11 #11 4 N12 #12 42
C1B #13 30 C2B #14 30 C3B #15 2 C8B #16 2
C4B #17 4 C6B #18 4 C9B #19 4 C11B #20 4
N5B #21 42 N7B #22 42 N10B #23 42 N12B #24 42
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C1B #13 0.000 C2B #14 0.000 C3B #15 0.000 C8B #16 0.000
C4B #17 0.000 C6B #18 0.000 C9B #19 0.000 C11B #20 0.000
N5B #21 0.000 N7B #22 0.000 N10B #23 0.000 N12B #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.031 C2 #2 -0.031 C3 #3 0.161 C4 #4 0.492
N5 #5 -0.557 C6 #6 0.492 N7 #7 -0.557 C8 #8 0.161
C9 #9 0.492 N10 #10 -0.557 C11 #11 0.492 N12 #12 -0.557
C1B #13 -0.031 C2B #14 -0.031 C3B #15 0.161 C8B #16 0.161
C4B #17 0.492 C6B #18 0.492 C9B #19 0.492 C11B #20 0.492
N5B #21 -0.557 N7B #22 -0.557 N10B #23 -0.557 N12B #24 -0.557
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 18.75346
Bond Stretching 3.63916
Angle Bending 20.30519
Out-of-Plane Bending 0.34488
Stretch-Bend -1.74648
Bond Torsion
Rotatable Bonds 1.98187
Ring Bonds 8.55155
Total Torsion 10.53342
Nonbonded
vdW Repulsion 42.92602
vdW Attraction -33.65215
Net vdW 9.27387
Electrostatic -23.59657
RMS gradient = 7.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 30 30 1 1.461 1.428 0.033 0.385 5.355
C1 #1 C3 #3 30 2 0 1.357 1.331 0.026 0.365 8.166
C1 #1 C1B #13 30 30 1 1.461 1.428 0.033 0.384 5.355
C2 #2 C8 #8 30 2 0 1.357 1.331 0.026 0.365 8.166
C2 #2 C2B #14 30 30 1 1.461 1.428 0.033 0.384 5.355
C3 #3 C4 #4 2 4 1 1.429 1.415 0.014 0.079 5.657
C3 #3 C6 #6 2 4 1 1.429 1.415 0.014 0.078 5.657
C4 #4 N5 #5 4 42 0 1.159 1.160 -0.001 0.002 16.582
C6 #6 N7 #7 4 42 0 1.159 1.160 -0.001 0.001 16.582
C8 #8 C9 #9 2 4 1 1.429 1.415 0.014 0.079 5.657
C8 #8 C11 #11 2 4 1 1.429 1.415 0.014 0.078 5.657
C9 #9 N10 #10 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11 #11 N12 #12 4 42 0 1.159 1.160 -0.001 0.001 16.582
C1B #13 C2B #14 30 30 1 1.461 1.428 0.033 0.385 5.355
C1B #13 C3B #15 30 2 0 1.357 1.331 0.026 0.365 8.166
C2B #14 C8B #16 30 2 0 1.357 1.331 0.026 0.365 8.166
C3B #15 C4B #17 2 4 1 1.429 1.415 0.014 0.079 5.657
C3B #15 C6B #18 2 4 1 1.429 1.415 0.014 0.078 5.657
C8B #16 C9B #19 2 4 1 1.429 1.415 0.014 0.079 5.657
C8B #16 C11B #20 2 4 1 1.429 1.415 0.014 0.078 5.657
C4B #17 N5B #21 4 42 0 1.159 1.160 -0.001 0.002 16.582
C6B #18 N7B #22 4 42 0 1.159 1.160 -0.001 0.001 16.582
C9B #19 N10B #23 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11B #20 N12B #24 4 42 0 1.159 1.160 -0.001 0.001 16.582
TOTAL BOND STRAIN ENERGY = 3.6392
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 30 30 2 1 136.650 132.225 4.425 0.312 0.751
C2 C1 #1 C1B 30 30 30 8 86.473 93.732 -7.259 1.493 1.230
C3 C1 #1 C1B 2 30 30 1 136.653 132.225 4.428 0.313 0.751
C1 C2 #2 C8 30 30 2 1 136.651 132.225 4.426 0.313 0.751
C1 C2 #2 C2B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230
C8 C2 #2 C2B 2 30 30 1 136.652 132.225 4.427 0.313 0.751
C1 C3 #3 C4 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C1 C3 #3 C6 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C4 C3 #3 C6 4 2 4 2 113.979 124.158 -10.179 2.024 0.832
C3 C4 #4 N5 2 4 42 1 176.328 180.000 -3.672 0.140 0.474
C3 C6 #6 N7 2 4 42 1 176.326 180.000 -3.674 0.140 0.474
C2 C8 #8 C9 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C2 C8 #8 C11 30 2 4 1 122.735 126.938 -4.203 0.326 0.819
C9 C8 #8 C11 4 2 4 2 113.977 124.158 -10.181 2.025 0.832
C8 C9 #9 N10 2 4 42 1 176.324 180.000 -3.676 0.140 0.474
C8 C11 #11 N12 2 4 42 1 176.327 180.000 -3.673 0.140 0.474
C1 C1B #13 C2B 30 30 30 8 86.473 93.732 -7.259 1.493 1.230
C1 C1B #13 C3B 30 30 2 1 136.653 132.225 4.428 0.313 0.751
C2B C1B #13 C3B 30 30 2 1 136.650 132.225 4.425 0.312 0.751
C2 C2B #14 C1B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230
C2 C2B #14 C8B 30 30 2 1 136.652 132.225 4.427 0.313 0.751
C1B C2B #14 C8B 30 30 2 1 136.651 132.225 4.426 0.313 0.751
C1B C3B #15 C4B 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C1B C3B #15 C6B 30 2 4 1 122.732 126.938 -4.206 0.327 0.819
C4B C3B #15 C6B 4 2 4 2 113.979 124.158 -10.179 2.024 0.832
C2B C8B #16 C9B 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C2B C8B #16 C11B 30 2 4 1 122.735 126.938 -4.203 0.326 0.819
C9B C8B #16 C11B 4 2 4 2 113.977 124.158 -10.181 2.025 0.832
C3B C4B #17 N5B 2 4 42 1 176.328 180.000 -3.672 0.140 0.474
C3B C6B #18 N7B 2 4 42 1 176.326 180.000 -3.674 0.140 0.474
C8B C9B #19 N10B 2 4 42 1 176.324 180.000 -3.676 0.140 0.474
C8B C11B #20 N12B 2 4 42 1 176.327 180.000 -3.673 0.140 0.474
TOTAL ANGLE STRAIN ENERGY = 20.3052
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 30 30 2 2 136.650 4.425 0.033 0.109 0.300
C3 C1 #1 C2 2 30 30 2 136.650 4.425 0.026 0.085 0.300
C2 C1 #1 C1B 30 30 30 11 86.473 -7.259 0.033 -0.179 0.300
C1B C1 #1 C2 30 30 30 11 86.473 -7.259 0.033 -0.178 0.300
C3 C1 #1 C1B 2 30 30 2 136.653 4.428 0.026 0.085 0.300
C1B C1 #1 C3 30 30 2 2 136.653 4.428 0.033 0.109 0.300
C1 C2 #2 C8 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C8 C2 #2 C1 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C1 C2 #2 C2B 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300
C2B C2 #2 C1 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300
C8 C2 #2 C2B 2 30 30 2 136.652 4.427 0.026 0.085 0.300
C2B C2 #2 C8 30 30 2 2 136.652 4.427 0.033 0.109 0.300
C1 C3 #3 C4 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C4 C3 #3 C1 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C1 C3 #3 C6 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C6 C3 #3 C1 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C4 C3 #3 C6 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C6 C3 #3 C4 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C2 C8 #8 C9 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C9 C8 #8 C2 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C2 C8 #8 C11 30 2 4 1 122.735 -4.203 0.026 -0.081 0.300
C11 C8 #8 C2 4 2 30 1 122.735 -4.203 0.014 -0.045 0.300
C9 C8 #8 C11 4 2 4 3 113.977 -10.181 0.014 -0.109 0.300
C11 C8 #8 C9 4 2 4 3 113.977 -10.181 0.014 -0.108 0.300
C1 C1B #13 C2B 30 30 30 11 86.473 -7.259 0.033 -0.178 0.300
C2B C1B #13 C1 30 30 30 11 86.473 -7.259 0.033 -0.179 0.300
C1 C1B #13 C3B 30 30 2 2 136.653 4.428 0.033 0.109 0.300
C3B C1B #13 C1 2 30 30 2 136.653 4.428 0.026 0.085 0.300
C2B C1B #13 C3B 30 30 2 2 136.650 4.425 0.033 0.109 0.300
C3B C1B #13 C2B 2 30 30 2 136.650 4.425 0.026 0.085 0.300
C2 C2B #14 C1B 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300
C1B C2B #14 C2 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300
C2 C2B #14 C8B 30 30 2 2 136.652 4.427 0.033 0.109 0.300
C8B C2B #14 C2 2 30 30 2 136.652 4.427 0.026 0.085 0.300
C1B C2B #14 C8B 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C8B C2B #14 C1B 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C1B C3B #15 C4B 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C4B C3B #15 C1B 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C1B C3B #15 C6B 30 2 4 1 122.732 -4.206 0.026 -0.081 0.300
C6B C3B #15 C1B 4 2 30 1 122.732 -4.206 0.014 -0.045 0.300
C4B C3B #15 C6B 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C6B C3B #15 C4B 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C2B C8B #16 C9B 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C9B C8B #16 C2B 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C2B C8B #16 C11B 30 2 4 1 122.735 -4.203 0.026 -0.081 0.300
C11B C8B #16 C2B 4 2 30 1 122.735 -4.203 0.014 -0.045 0.300
C9B C8B #16 C11B 4 2 4 3 113.977 -10.181 0.014 -0.109 0.300
C11B C8B #16 C9B 4 2 4 3 113.977 -10.181 0.014 -0.108 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7465
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 C1B #13 30 30 2 30 -5.051 0.006 0.010
C2 C1 C1B C3 #3 30 30 30 2 3.471 0.003 0.010
C3 C1 C1B C2 #2 2 30 30 30 -5.051 0.006 0.010
C1 C2 C8 C2B #14 30 30 2 30 -5.051 0.006 0.010
C1 C2 C2B C8 #8 30 30 30 2 3.471 0.003 0.010
C8 C2 C2B C1 #1 2 30 30 30 -5.051 0.006 0.010
C1 C3 C4 C6 #6 30 2 4 4 -7.616 0.025 0.020
C1 C3 C6 C4 #4 30 2 4 4 7.616 0.025 0.020
C4 C3 C6 C1 #1 4 2 4 30 -7.009 0.022 0.020
C2 C8 C9 C11 #11 30 2 4 4 -7.615 0.025 0.020
C2 C8 C11 C9 #9 30 2 4 4 7.615 0.025 0.020
C9 C8 C11 C2 #2 4 2 4 30 -7.008 0.022 0.020
C1 C1B C2B C3B #15 30 30 30 2 -3.471 0.003 0.010
C1 C1B C3B C2B #14 30 30 2 30 5.051 0.006 0.010
C2B C1B C3B C1 #1 30 30 2 30 -5.051 0.006 0.010
C2 C2B C1B C8B #16 30 30 30 2 -3.471 0.003 0.010
C2 C2B C8B C1B #13 30 30 2 30 5.051 0.006 0.010
C1B C2B C8B C2 #2 30 30 2 30 -5.051 0.006 0.010
C1B C3B C4B C6B #18 30 2 4 4 -7.616 0.025 0.020
C1B C3B C6B C4B #17 30 2 4 4 7.616 0.025 0.020
C4B C3B C6B C1B #13 4 2 4 30 -7.008 0.022 0.020
C2B C8B C9B C11B #20 30 2 4 4 -7.615 0.025 0.020
C2B C8B C11B C9B #19 30 2 4 4 7.615 0.025 0.020
C9B C8B C11B C2B #14 4 2 4 30 -7.008 0.022 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3449
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C8 #8 C9 30 30 2 4 0 0.847 0.003 0.000 12.000 0.000
C1 C2 #2 C8 #8 C11 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C1 C2 #2 C2B #14 C1B 30 30 30 30 4 -27.858 0.393 0.000 1.800 0.000
C1 C2 #2 C2B #14 C8B 30 30 30 2 1 147.081 0.532 0.000 1.800 0.000
C1 C1B #13 C2B #14 C2 30 30 30 30 4 27.859 0.393 0.000 1.800 0.000
C1 C1B #13 C2B #14 C8B 30 30 30 2 1 -147.081 0.532 0.000 1.800 0.000
C1 C1B #13 C3B #15 C4B 30 30 2 4 0 -171.783 0.245 0.000 12.000 0.000
C1 C1B #13 C3B #15 C6B 30 30 2 4 0 -0.848 0.003 0.000 12.000 0.000
C2 C1 #1 C3 #3 C4 30 30 2 4 0 0.848 0.003 0.000 12.000 0.000
C2 C1 #1 C3 #3 C6 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C2 C1 #1 C1B #13 C2B 30 30 30 30 4 -27.858 0.393 0.000 1.800 0.000
C2 C1 #1 C1B #13 C3B 30 30 30 2 1 147.082 0.532 0.000 1.800 0.000
C2 C2B #14 C1B #13 C3B 30 30 30 2 1 -147.081 0.532 0.000 1.800 0.000
C2 C2B #14 C8B #16 C9B 30 30 2 4 0 -171.784 0.245 0.000 12.000 0.000
C2 C2B #14 C8B #16 C11B 30 30 2 4 0 -0.848 0.003 0.000 12.000 0.000
C3 C1 #1 C2 #2 C8 2 30 30 2 1 37.979 0.682 0.000 1.800 0.000
C3 C1 #1 C2 #2 C2B 2 30 30 30 1 -147.081 0.532 0.000 1.800 0.000
C3 C1 #1 C1B #13 C2B 2 30 30 30 1 147.082 0.532 0.000 1.800 0.000
C3 C1 #1 C1B #13 C3B 2 30 30 2 1 -37.979 0.682 0.000 1.800 0.000
C4 C3 #3 C1 #1 C1B 4 2 30 30 0 -171.783 0.245 0.000 12.000 0.000
C6 C3 #3 C1 #1 C1B 4 2 30 30 0 -0.848 0.003 0.000 12.000 0.000
C8 C2 #2 C1 #1 C1B 2 30 30 30 1 -147.081 0.532 0.000 1.800 0.000
C8 C2 #2 C2B #14 C1B 2 30 30 30 1 147.081 0.532 0.000 1.800 0.000
C8 C2 #2 C2B #14 C8B 2 30 30 2 1 -37.979 0.682 0.000 1.800 0.000
C9 C8 #8 C2 #2 C2B 4 2 30 30 0 -171.784 0.245 0.000 12.000 0.000
C11 C8 #8 C2 #2 C2B 4 2 30 30 0 -0.848 0.003 0.000 12.000 0.000
C1B C1 #1 C2 #2 C2B 30 30 30 30 4 27.859 0.393 0.000 1.800 0.000
C1B C2B #14 C8B #16 C9B 30 30 2 4 0 0.847 0.003 0.000 12.000 0.000
C1B C2B #14 C8B #16 C11B 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C2B C1B #13 C3B #15 C4B 30 30 2 4 0 0.848 0.003 0.000 12.000 0.000
C2B C1B #13 C3B #15 C6B 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C3B C1B #13 C2B #14 C8B 2 30 30 2 1 37.979 0.682 0.000 1.800 0.000
TOTAL TORSION STRAIN ENERGY = 10.5334
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-12.341 9.274 42.926 -33.652 -23.597 1.982
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C2 #2 3.198 0.789 1.550 -0.761 -1.170 4.174 0.068
N5 #5 C1 #1 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N5 #5 C2 #2 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C6 #6 C2 #2 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C6 #6 N5 #5 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N7 #7 C1 #1 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N7 #7 C4 #4 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N7 #7 N5 #5 4.373 -0.051 0.016 -0.067 23.303 3.890 0.072
C8 #8 C3 #3 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C8 #8 C4 #4 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C8 #8 N5 #5 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C9 #9 C1 #1 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C9 #9 C3 #3 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C9 #9 C4 #4 3.296 0.462 1.070 -0.608 24.031 4.154 0.068
C9 #9 N5 #5 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10 #10 C1 #1 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N10 #10 C2 #2 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N10 #10 C3 #3 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N10 #10 C4 #4 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10 #10 N5 #5 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
C11 #11 C1 #1 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C11 #11 N10 #10 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N12 #12 C2 #2 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N12 #12 C9 #9 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N12 #12 N10 #10 4.373 -0.051 0.016 -0.067 23.304 3.890 0.072
C1B #13 C4 #4 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C1B #13 C6 #6 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C1B #13 N7 #7 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C1B #13 C8 #8 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C1B #13 C9 #9 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C1B #13 C11 #11 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C3 #3 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C2B #14 C4 #4 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C6 #6 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C9 #9 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C2B #14 C11 #11 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C2B #14 N12 #12 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C3B #15 C2 #2 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C3B #15 C3 #3 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C3B #15 C6 #6 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C3B #15 N7 #7 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C3B #15 C8 #8 4.492 -0.059 0.028 -0.086 1.895 4.193 0.068
C8B #16 C1 #1 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C8B #16 C3 #3 4.492 -0.059 0.028 -0.086 1.895 4.193 0.068
C8B #16 C8 #8 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C8B #16 C11 #11 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C8B #16 N12 #12 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C8B #16 C3B #15 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C4B #17 C1 #1 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C4B #17 C2 #2 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C4B #17 C2B #14 3.198 0.789 1.550 -0.761 -1.170 4.174 0.068
C4B #17 C8B #16 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C6B #18 C1 #1 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C6B #18 C2 #2 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C6B #18 C3 #3 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C6B #18 C6 #6 3.296 0.462 1.069 -0.608 24.030 4.154 0.068
C6B #18 N7 #7 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
C6B #18 C2B #14 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C9B #19 C1 #1 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C9B #19 C2 #2 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C9B #19 C1B #13 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C9B #19 C3B #15 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C9B #19 C4B #17 3.296 0.462 1.070 -0.608 24.031 4.154 0.068
C11B #20 C1 #1 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C11B #20 C2 #2 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C11B #20 C8 #8 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C11B #20 C11 #11 3.296 0.462 1.069 -0.608 24.030 4.154 0.068
C11B #20 N12 #12 3.478 0.064 0.422 -0.358 -25.805 4.032 0.068
C11B #20 C1B #13 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
N5B #21 C1B #13 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N5B #21 C2B #14 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N5B #21 C8B #16 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N5B #21 C6B #18 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N5B #21 C9B #19 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N7B #22 C1 #1 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N7B #22 C3 #3 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N7B #22 C6 #6 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N7B #22 N7 #7 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
N7B #22 C1B #13 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N7B #22 C4B #17 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N7B #22 N5B #21 4.373 -0.051 0.016 -0.067 23.303 3.890 0.072
N10B #23 C1B #13 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N10B #23 C2B #14 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N10B #23 C3B #15 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N10B #23 C4B #17 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10B #23 C11B #20 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N10B #23 N5B #21 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
N12B #24 C2 #2 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N12B #24 C8 #8 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N12B #24 C11 #11 3.478 0.064 0.422 -0.358 -25.805 4.032 0.068
N12B #24 N12 #12 3.416 0.024 0.361 -0.337 29.739 3.890 0.072
N12B #24 C2B #14 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N12B #24 C9B #19 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N12B #24 N10B #23 4.373 -0.051 0.016 -0.067 23.304 3.890 0.072
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER 981051406
New Structure Name/Conformational Index: BEWCUB
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 1
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 CR
C5 #5 CR4R C6 #6 CE4R C7 #7 C=ON C8 #8 C=C
S9 #9 S=O C10 #10 C=C C11 #11 C=C N12 #12 NC=O
C13 #13 C=ON O14 #14 O=CN C15 #15 CR O16 #16 O=S
C17 #17 CR C18 #18 CR O19 #19 OC=O C20 #20 COO
O21 #21 O=CO C22 #22 CR O23 #23 O=CN C24 #24 COO
O25 #25 O=CO O26 #26 OC=O C27 #27 CR C28 #28 CB
C29 #29 CB C30 #30 CB C31 #31 CB C32 #32 CB
C33 #33 CB N34 #34 NO2 O35 #35 O2N O36 #36 O2N
H1 #37 HC H2 #38 HC H3 #39 HC H4 #40 HC
H5 #41 HC H6 #42 HNCO H7 #43 HC H8 #44 HC
H9 #45 HC H10 #46 HC H11 #47 HC H12 #48 HC
H13 #49 HC H14 #50 HC H15 #51 HC H16 #52 HC
H17 #53 HC H18 #54 HC H19 #55 HC H20 #56 HC
H21 #57 HC H22 #58 HC H23 #59 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 1
C5 #5 20 C6 #6 30 C7 #7 3 C8 #8 2
S9 #9 17 C10 #10 2 C11 #11 2 N12 #12 10
C13 #13 3 O14 #14 7 C15 #15 1 O16 #16 7
C17 #17 1 C18 #18 1 O19 #19 6 C20 #20 3
O21 #21 7 C22 #22 1 O23 #23 7 C24 #24 3
O25 #25 7 O26 #26 6 C27 #27 1 C28 #28 37
C29 #29 37 C30 #30 37 C31 #31 37 C32 #32 37
C33 #33 37 N34 #34 45 O35 #35 32 O36 #36 32
H1 #37 5 H2 #38 5 H3 #39 5 H4 #40 5
H5 #41 5 H6 #42 28 H7 #43 5 H8 #44 5
H9 #45 5 H10 #46 5 H11 #47 5 H12 #48 5
H13 #49 5 H14 #50 5 H15 #51 5 H16 #52 5
H17 #53 5 H18 #54 5 H19 #55 5 H20 #56 5
H21 #57 5 H22 #58 5 H23 #59 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
S9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000
C17 #17 0.000 C18 #18 0.000 O19 #19 0.000 C20 #20 0.000
O21 #21 0.000 C22 #22 0.000 O23 #23 0.000 C24 #24 0.000
O25 #25 0.000 O26 #26 0.000 C27 #27 0.000 C28 #28 0.000
C29 #29 0.000 C30 #30 0.000 C31 #31 0.000 C32 #32 0.000
C33 #33 0.000 N34 #34 0.000 O35 #35 0.000 O36 #36 0.000
H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.000
H5 #41 0.000 H6 #42 0.000 H7 #43 0.000 H8 #44 0.000
H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000
H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000
H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.000
H21 #57 0.000 H22 #58 0.000 H23 #59 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.394 C2 #2 0.123 C3 #3 -0.082 C4 #4 0.138
C5 #5 0.363 C6 #6 -0.240 C7 #7 0.701 C8 #8 -0.245
S9 #9 0.388 C10 #10 -0.094 C11 #11 -0.041 N12 #12 -0.539
C13 #13 0.569 O14 #14 -0.570 C15 #15 0.061 O16 #16 -0.500
C17 #17 0.138 C18 #18 0.418 O19 #19 -0.430 C20 #20 0.659
O21 #21 -0.570 C22 #22 0.061 O23 #23 -0.570 C24 #24 0.706
O25 #25 -0.570 O26 #26 -0.430 C27 #27 0.423 C28 #28 -0.143
C29 #29 -0.150 C30 #30 -0.150 C31 #31 0.133 C32 #32 -0.150
C33 #33 -0.150 N34 #34 0.907 O35 #35 -0.520 O36 #36 -0.520
H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.150
H5 #41 0.150 H6 #42 0.370 H7 #43 0.000 H8 #44 0.000
H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000
H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000
H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.150
H21 #57 0.150 H22 #58 0.150 H23 #59 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.60975
Bond Stretching 4.74852
Angle Bending 20.68368
Out-of-Plane Bending -4.39092
Stretch-Bend 0.13645
Bond Torsion
Rotatable Bonds 3.00763
Ring Bonds 21.64355
Total Torsion 24.65118
Nonbonded
vdW Repulsion 117.61467
vdW Attraction -69.43111
Net vdW 48.18356
Electrostatic -41.40271
RMS gradient = 3.62E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 2 0 1.387 1.362 0.025 0.280 6.329
N1 #1 C5 #5 10 20 0 1.483 1.456 0.027 0.205 4.240
N1 #1 C7 #7 10 3 0 1.370 1.369 0.001 0.001 5.829
C2 #2 C3 #3 2 2 0 1.342 1.333 0.009 0.054 9.505
C2 #2 C24 #24 2 3 1 1.491 1.468 0.023 0.172 4.565
C3 #3 C4 #4 2 1 0 1.500 1.482 0.018 0.103 4.539
C3 #3 S9 #9 2 17 0 1.766 1.773 -0.007 0.011 3.247
C4 #4 C5 #5 1 20 0 1.529 1.504 0.025 0.195 4.650
C4 #4 H1 #37 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #4 H2 #38 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 C6 #6 20 30 0 1.514 1.507 0.007 0.015 3.977
C5 #5 H3 #39 20 5 0 1.098 1.093 0.005 0.008 4.852
C6 #6 C7 #7 30 3 1 1.465 1.471 -0.006 0.011 4.481
C6 #6 C8 #8 30 2 0 1.346 1.331 0.015 0.132 8.166
C7 #7 O23 #23 3 7 0 1.212 1.222 -0.010 0.091 12.950
C8 #8 C17 #17 2 1 0 1.509 1.482 0.027 0.231 4.539
C8 #8 C18 #18 2 1 0 1.517 1.482 0.035 0.383 4.539
S9 #9 C10 #10 17 2 0 1.793 1.773 0.020 0.091 3.247
S9 #9 O16 #16 17 7 0 1.500 1.500 0.000 0.000 8.770
C10 #10 C11 #11 2 2 0 1.339 1.333 0.006 0.027 9.505
C10 #10 H4 #40 2 5 0 1.084 1.083 0.001 0.000 5.170
C11 #11 N12 #12 2 10 0 1.374 1.362 0.012 0.069 6.329
C11 #11 H5 #41 2 5 0 1.090 1.083 0.007 0.019 5.170
N12 #12 C13 #13 10 3 0 1.384 1.369 0.015 0.090 5.829
N12 #12 H6 #42 10 28 0 1.013 1.015 -0.002 0.001 6.663
C13 #13 O14 #14 3 7 0 1.228 1.222 0.006 0.030 12.950
C13 #13 C15 #15 3 1 0 1.506 1.492 0.014 0.058 4.190
C15 #15 H7 #43 1 5 0 1.094 1.093 0.001 0.000 4.766
C15 #15 H8 #44 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #15 H9 #45 1 5 0 1.094 1.093 0.001 0.000 4.766
C17 #17 H10 #46 1 5 0 1.095 1.093 0.002 0.002 4.766
C17 #17 H11 #47 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H12 #48 1 5 0 1.095 1.093 0.002 0.001 4.766
C18 #18 O19 #19 1 6 0 1.431 1.418 0.013 0.063 5.047
C18 #18 H13 #49 1 5 0 1.097 1.093 0.004 0.005 4.766
C18 #18 H14 #50 1 5 0 1.097 1.093 0.004 0.005 4.766
O19 #19 C20 #20 6 3 0 1.361 1.355 0.006 0.016 5.801
C20 #20 O21 #21 3 7 0 1.222 1.222 0.000 0.000 12.950
C20 #20 C22 #22 3 1 0 1.498 1.492 0.006 0.011 4.190
C22 #22 H15 #51 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #22 H16 #52 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #22 H17 #53 1 5 0 1.093 1.093 0.000 0.000 4.766
C24 #24 O25 #25 3 7 0 1.222 1.222 0.000 0.000 12.950
C24 #24 O26 #26 3 6 0 1.355 1.355 0.000 0.000 5.801
O26 #26 C27 #27 6 1 0 1.432 1.418 0.014 0.071 5.047
C27 #27 C28 #28 1 37 0 1.510 1.486 0.024 0.194 4.957
C27 #27 H18 #54 1 5 0 1.096 1.093 0.003 0.003 4.766
C27 #27 H19 #55 1 5 0 1.097 1.093 0.004 0.005 4.766
C28 #28 C29 #29 37 37 0 1.403 1.374 0.029 0.313 5.573
C28 #28 C33 #33 37 37 0 1.404 1.374 0.030 0.333 5.573
C29 #29 C30 #30 37 37 0 1.397 1.374 0.023 0.209 5.573
C29 #29 H22 #58 37 5 0 1.089 1.084 0.005 0.009 5.306
C30 #30 C31 #31 37 37 0 1.401 1.374 0.027 0.271 5.573
C30 #30 H23 #59 37 5 0 1.088 1.084 0.004 0.006 5.306
C31 #31 C32 #32 37 37 0 1.399 1.374 0.025 0.246 5.573
C31 #31 N34 #34 37 45 0 1.468 1.431 0.037 0.425 4.705
C32 #32 C33 #33 37 37 0 1.397 1.374 0.023 0.199 5.573
C32 #32 H20 #56 37 5 0 1.088 1.084 0.004 0.006 5.306
C33 #33 H21 #57 37 5 0 1.090 1.084 0.006 0.014 5.306
N34 #34 O35 #35 45 32 0 1.240 1.233 0.007 0.031 9.420
N34 #34 O36 #36 45 32 0 1.239 1.233 0.006 0.028 9.420
TOTAL BOND STRAIN ENERGY = 4.7485
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 2 10 20 0 108.198 111.544 -3.346 0.284 1.132
C2 N1 #1 C7 2 10 3 0 119.716 120.703 -0.987 0.022 1.000
C5 N1 #1 C7 20 10 3 4 93.193 93.349 -0.156 0.001 1.371
N1 C2 #2 C3 10 2 2 0 111.893 120.828 -8.935 1.865 1.003
N1 C2 #2 C24 10 2 3 1 121.131 115.698 5.433 0.647 1.039
C3 C2 #2 C24 2 2 3 1 126.970 111.297 15.673 2.614 0.545
C2 C3 #3 C4 2 2 1 0 111.148 122.141 -10.993 1.917 0.672
C2 C3 #3 S9 2 2 17 0 125.527 117.167 8.360 1.410 0.977
C4 C3 #3 S9 1 2 17 0 123.268 121.868 1.400 0.038 0.883
C3 C4 #4 C5 2 1 20 0 102.236 107.448 -5.212 0.650 1.053
C3 C4 #4 H1 2 1 5 0 111.346 110.292 1.054 0.015 0.632
C3 C4 #4 H2 2 1 5 0 111.007 110.292 0.715 0.007 0.632
C5 C4 #4 H1 20 1 5 0 112.392 111.000 1.392 0.030 0.706
C5 C4 #4 H2 20 1 5 0 110.630 111.000 -0.370 0.002 0.706
H1 C4 #4 H2 5 1 5 0 109.117 108.836 0.281 0.001 0.516
N1 C5 #5 C4 10 20 1 0 105.897 110.057 -4.160 0.429 1.100
N1 C5 #5 C6 10 20 30 4 85.994 86.657 -0.663 0.015 1.507
N1 C5 #5 H3 10 20 5 0 111.020 112.010 -0.990 0.014 0.663
C4 C5 #5 C6 1 20 30 0 120.309 115.220 5.089 0.497 0.908
C4 C5 #5 H3 1 20 5 0 113.281 114.057 -0.776 0.006 0.417
C6 C5 #5 H3 30 20 5 0 115.906 116.038 -0.132 0.000 0.688
C5 C6 #6 C7 20 30 3 7 88.225 89.957 -1.732 0.085 1.280
C5 C6 #6 C8 20 30 2 0 136.747 132.187 4.560 0.321 0.727
C7 C6 #6 C8 3 30 2 1 135.022 128.756 6.266 0.640 0.778
N1 C7 #7 C6 10 3 30 7 92.191 90.508 1.683 0.088 1.438
N1 C7 #7 O23 10 3 7 0 132.976 127.152 5.824 0.647 0.907
C6 C7 #7 O23 30 3 7 1 134.602 129.010 5.592 0.640 0.972
C6 C8 #8 C17 30 2 1 0 122.542 124.605 -2.063 0.078 0.826
C6 C8 #8 C18 30 2 1 0 124.636 124.605 0.031 0.000 0.826
C17 C8 #8 C18 1 2 1 0 112.821 118.043 -5.222 0.466 0.752
C3 S9 #9 C10 2 17 2 0 99.706 97.901 1.805 0.093 1.313
C3 S9 #9 O16 2 17 7 0 104.651 105.412 -0.761 0.019 1.478
C10 S9 #9 O16 2 17 7 0 105.863 105.412 0.451 0.007 1.478
S9 C10 #10 C11 17 2 2 0 119.629 117.167 2.462 0.128 0.977
S9 C10 #10 H4 17 2 5 0 119.203 124.000 -4.797 0.257 0.492
C11 C10 #10 H4 2 2 5 0 121.165 121.004 0.161 0.000 0.535
C10 C11 #11 N12 2 2 10 0 122.493 120.828 1.665 0.060 1.003
C10 C11 #11 H5 2 2 5 0 121.686 121.004 0.682 0.005 0.535
N12 C11 #11 H5 10 2 5 0 115.822 114.859 0.963 0.013 0.667
C11 N12 #12 C13 2 10 3 0 122.915 120.703 2.212 0.106 1.000
C11 N12 #12 H6 2 10 28 0 118.622 118.553 0.069 0.000 0.638
C13 N12 #12 H6 3 10 28 0 118.463 120.277 -1.814 0.042 0.575
N12 C13 #13 O14 10 3 7 0 124.573 127.152 -2.579 0.135 0.907
N12 C13 #13 C15 10 3 1 0 113.602 112.735 0.867 0.016 0.984
O14 C13 #13 C15 7 3 1 0 121.797 124.410 -2.613 0.143 0.938
C13 C15 #15 H7 3 1 5 0 111.504 108.385 3.119 0.136 0.650
C13 C15 #15 H8 3 1 5 0 109.154 108.385 0.769 0.008 0.650
C13 C15 #15 H9 3 1 5 0 109.140 108.385 0.755 0.008 0.650
H7 C15 #15 H8 5 1 5 0 109.260 108.836 0.424 0.002 0.516
H7 C15 #15 H9 5 1 5 0 108.065 108.836 -0.771 0.007 0.516
H8 C15 #15 H9 5 1 5 0 109.696 108.836 0.860 0.008 0.516
C8 C17 #17 H10 2 1 5 0 110.150 110.292 -0.142 0.000 0.632
C8 C17 #17 H11 2 1 5 0 112.813 110.292 2.521 0.087 0.632
C8 C17 #17 H12 2 1 5 0 110.171 110.292 -0.121 0.000 0.632
H10 C17 #17 H11 5 1 5 0 107.484 108.836 -1.352 0.021 0.516
H10 C17 #17 H12 5 1 5 0 108.449 108.836 -0.387 0.002 0.516
H11 C17 #17 H12 5 1 5 0 107.629 108.836 -1.207 0.017 0.516
C8 C18 #18 O19 2 1 6 0 110.979 108.699 2.280 0.120 1.074
C8 C18 #18 H13 2 1 5 0 108.972 110.292 -1.320 0.024 0.632
C8 C18 #18 H14 2 1 5 0 108.932 110.292 -1.360 0.026 0.632
O19 C18 #18 H13 6 1 5 0 109.269 108.577 0.692 0.008 0.781
O19 C18 #18 H14 6 1 5 0 109.028 108.577 0.451 0.003 0.781
H13 C18 #18 H14 5 1 5 0 109.646 108.836 0.810 0.007 0.516
C18 O19 #19 C20 1 6 3 0 113.599 108.055 5.544 0.598 0.923
O19 C20 #20 O21 6 3 7 0 125.362 124.425 0.937 0.022 1.155
O19 C20 #20 C22 6 3 1 0 109.971 109.716 0.255 0.001 1.043
O21 C20 #20 C22 7 3 1 0 124.666 124.410 0.256 0.001 0.938
C20 C22 #22 H15 3 1 5 0 109.812 108.385 1.427 0.029 0.650
C20 C22 #22 H16 3 1 5 0 109.364 108.385 0.979 0.014 0.650
C20 C22 #22 H17 3 1 5 0 109.787 108.385 1.402 0.028 0.650
H15 C22 #22 H16 5 1 5 0 108.585 108.836 -0.251 0.001 0.516
H15 C22 #22 H17 5 1 5 0 110.603 108.836 1.767 0.035 0.516
H16 C22 #22 H17 5 1 5 0 108.658 108.836 -0.178 0.000 0.516
C2 C24 #24 O25 2 3 7 1 124.376 122.623 1.753 0.062 0.936
C2 C24 #24 O26 2 3 6 1 110.068 106.510 3.558 0.252 0.932
O25 C24 #24 O26 7 3 6 0 125.533 124.425 1.108 0.031 1.155
C24 O26 #26 C27 3 6 1 0 115.634 108.055 7.579 1.101 0.923
O26 C27 #27 C28 6 1 37 0 110.862 107.978 2.884 0.157 0.878
O26 C27 #27 H18 6 1 5 0 107.472 108.577 -1.105 0.021 0.781
O26 C27 #27 H19 6 1 5 0 110.935 108.577 2.358 0.094 0.781
C28 C27 #27 H18 37 1 5 0 108.762 109.491 -0.729 0.007 0.627
C28 C27 #27 H19 37 1 5 0 112.243 109.491 2.752 0.102 0.627
H18 C27 #27 H19 5 1 5 0 106.326 108.836 -2.510 0.073 0.516
C27 C28 #28 C29 1 37 37 0 120.522 120.419 0.103 0.000 0.803
C27 C28 #28 C33 1 37 37 0 120.281 120.419 -0.138 0.000 0.803
C29 C28 #28 C33 37 37 37 0 119.197 119.977 -0.780 0.009 0.669
C28 C29 #29 C30 37 37 37 0 120.546 119.977 0.569 0.005 0.669
C28 C29 #29 H22 37 37 5 0 120.340 120.571 -0.231 0.001 0.563
C30 C29 #29 H22 37 37 5 0 119.110 120.571 -1.461 0.027 0.563
C29 C30 #30 C31 37 37 37 0 119.565 119.977 -0.412 0.002 0.669
C29 C30 #30 H23 37 37 5 0 119.124 120.571 -1.447 0.026 0.563
C31 C30 #30 H23 37 37 5 0 121.310 120.571 0.739 0.007 0.563
C30 C31 #31 C32 37 37 37 0 120.544 119.977 0.567 0.005 0.669
C30 C31 #31 N34 37 37 45 0 119.710 112.337 7.373 1.259 1.114
C32 C31 #31 N34 37 37 45 0 119.745 112.337 7.408 1.271 1.114
C31 C32 #32 C33 37 37 37 0 119.437 119.977 -0.540 0.004 0.669
C31 C32 #32 H20 37 37 5 0 121.544 120.571 0.973 0.012 0.563
C33 C32 #32 H20 37 37 5 0 119.018 120.571 -1.553 0.030 0.563
C28 C33 #33 C32 37 37 37 0 120.710 119.977 0.733 0.008 0.669
C28 C33 #33 H21 37 37 5 0 120.119 120.571 -0.452 0.003 0.563
C32 C33 #33 H21 37 37 5 0 119.161 120.571 -1.410 0.025 0.563
C31 N34 #34 O35 37 45 32 0 117.717 117.857 -0.140 0.001 1.298
C31 N34 #34 O36 37 45 32 0 117.839 117.857 -0.018 0.000 1.298
O35 N34 #34 O36 32 45 32 0 124.443 128.036 -3.593 0.426 1.467
TOTAL ANGLE STRAIN ENERGY = 20.6837
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 2 10 20 0 108.198 -3.346 0.025 -0.064 0.300
C5 N1 #1 C2 20 10 2 0 108.198 -3.346 0.027 -0.067 0.300
C2 N1 #1 C7 2 10 3 0 119.716 -0.987 0.025 -0.019 0.300
C7 N1 #1 C2 3 10 2 0 119.716 -0.987 0.001 -0.001 0.300
C5 N1 #1 C7 20 10 3 4 93.193 -0.156 0.027 -0.003 0.300
C7 N1 #1 C5 3 10 20 4 93.193 -0.156 0.001 0.000 0.300
N1 C2 #2 C3 10 2 2 0 111.893 -8.935 0.025 -0.171 0.300
C3 C2 #2 N1 2 2 10 0 111.893 -8.935 0.009 -0.061 0.300
N1 C2 #2 C24 10 2 3 1 121.131 5.433 0.025 0.104 0.300
C24 C2 #2 N1 3 2 10 1 121.131 5.433 0.023 0.096 0.300
C3 C2 #2 C24 2 2 3 2 126.970 15.673 0.009 0.055 0.155
C24 C2 #2 C3 3 2 2 2 126.970 15.673 0.023 0.103 0.112
C2 C3 #3 C4 2 2 1 0 111.148 -10.993 0.009 -0.051 0.207
C4 C3 #3 C2 1 2 2 0 111.148 -10.993 0.018 -0.101 0.203
C2 C3 #3 S9 2 2 17 0 125.527 8.360 0.009 0.057 0.300
S9 C3 #3 C2 17 2 2 0 125.527 8.360 -0.007 -0.071 0.500
C4 C3 #3 S9 1 2 17 0 123.268 1.400 0.018 0.019 0.300
S9 C3 #3 C4 17 2 1 0 123.268 1.400 -0.007 -0.012 0.500
C3 C4 #4 C5 2 1 20 0 102.236 -5.212 0.018 -0.071 0.300
C5 C4 #4 C3 20 1 2 0 102.236 -5.212 0.025 -0.097 0.300
C3 C4 #4 H1 2 1 5 0 111.346 1.054 0.018 0.011 0.234
H1 C4 #4 C3 5 1 2 0 111.346 1.054 0.002 0.001 0.088
C3 C4 #4 H2 2 1 5 0 111.007 0.715 0.018 0.008 0.234
H2 C4 #4 C3 5 1 2 0 111.007 0.715 0.002 0.000 0.088
C5 C4 #4 H1 20 1 5 0 112.392 1.392 0.025 0.028 0.327
H1 C4 #4 C5 5 1 20 0 112.392 1.392 0.002 0.001 0.069
C5 C4 #4 H2 20 1 5 0 110.630 -0.370 0.025 -0.008 0.327
H2 C4 #4 C5 5 1 20 0 110.630 -0.370 0.002 0.000 0.069
H1 C4 #4 H2 5 1 5 0 109.117 0.281 0.002 0.000 0.115
H2 C4 #4 H1 5 1 5 0 109.117 0.281 0.002 0.000 0.115
N1 C5 #5 C4 10 20 1 0 105.897 -4.160 0.027 -0.083 0.300
C4 C5 #5 N1 1 20 10 0 105.897 -4.160 0.025 -0.078 0.300
N1 C5 #5 C6 10 20 30 4 85.994 -0.663 0.027 -0.013 0.300
C6 C5 #5 N1 30 20 10 4 85.994 -0.663 0.007 -0.004 0.300
N1 C5 #5 H3 10 20 5 0 111.020 -0.990 0.027 -0.020 0.300
H3 C5 #5 N1 5 20 10 0 111.020 -0.990 0.005 -0.001 0.100
C4 C5 #5 C6 1 20 30 0 120.309 5.089 0.025 0.095 0.300
C6 C5 #5 C4 30 20 1 0 120.309 5.089 0.007 0.028 0.300
C4 C5 #5 H3 1 20 5 0 113.281 -0.776 0.025 -0.014 0.290
H3 C5 #5 C4 5 20 1 0 113.281 -0.776 0.005 -0.001 0.098
C6 C5 #5 H3 30 20 5 0 115.906 -0.132 0.007 0.000 0.123
H3 C5 #5 C6 5 20 30 0 115.906 -0.132 0.005 0.000 0.108
C5 C6 #6 C7 20 30 3 9 88.225 -1.732 0.007 -0.010 0.300
C7 C6 #6 C5 3 30 20 9 88.225 -1.732 -0.006 0.008 0.300
C5 C6 #6 C8 20 30 2 0 136.747 4.560 0.007 0.025 0.300
C8 C6 #6 C5 2 30 20 0 136.747 4.560 0.015 0.052 0.300
C7 C6 #6 C8 3 30 2 2 135.022 6.266 -0.006 -0.028 0.300
C8 C6 #6 C7 2 30 3 2 135.022 6.266 0.015 0.072 0.300
N1 C7 #7 C6 10 3 30 10 92.191 1.683 0.001 0.002 0.300
C6 C7 #7 N1 30 3 10 10 92.191 1.683 -0.006 -0.008 0.300
N1 C7 #7 O23 10 3 7 0 132.976 5.824 0.001 0.007 0.353
O23 C7 #7 N1 7 3 10 0 132.976 5.824 -0.010 -0.110 0.771
C6 C7 #7 O23 30 3 7 2 134.602 5.592 -0.006 -0.025 0.300
O23 C7 #7 C6 7 3 30 2 134.602 5.592 -0.010 -0.041 0.300
C6 C8 #8 C17 30 2 1 0 122.542 -2.063 0.015 -0.024 0.300
C17 C8 #8 C6 1 2 30 0 122.542 -2.063 0.027 -0.043 0.300
C6 C8 #8 C18 30 2 1 0 124.636 0.031 0.015 0.000 0.300
C18 C8 #8 C6 1 2 30 0 124.636 0.031 0.035 0.001 0.300
C17 C8 #8 C18 1 2 1 0 112.821 -5.222 0.027 -0.090 0.250
C18 C8 #8 C17 1 2 1 0 112.821 -5.222 0.035 -0.116 0.250
C3 S9 #9 C10 2 17 2 0 99.706 1.805 -0.007 -0.009 0.300
C10 S9 #9 C3 2 17 2 0 99.706 1.805 0.020 0.027 0.300
C3 S9 #9 O16 2 17 7 0 104.651 -0.761 -0.007 0.004 0.300
O16 S9 #9 C3 7 17 2 0 104.651 -0.761 0.000 0.000 0.300
C10 S9 #9 O16 2 17 7 0 105.863 0.451 0.020 0.007 0.300
O16 S9 #9 C10 7 17 2 0 105.863 0.451 0.000 0.000 0.300
S9 C10 #10 C11 17 2 2 0 119.629 2.462 0.020 0.062 0.500
C11 C10 #10 S9 2 2 17 0 119.629 2.462 0.006 0.012 0.300
S9 C10 #10 H4 17 2 5 0 119.203 -4.797 0.020 -0.085 0.350
H4 C10 #10 S9 5 2 17 0 119.203 -4.797 0.001 -0.001 0.050
C11 C10 #10 H4 2 2 5 0 121.165 0.161 0.006 0.001 0.207
H4 C10 #10 C11 5 2 2 0 121.165 0.161 0.001 0.000 0.157
C10 C11 #11 N12 2 2 10 0 122.493 1.665 0.006 0.008 0.300
N12 C11 #11 C10 10 2 2 0 122.493 1.665 0.012 0.016 0.300
C10 C11 #11 H5 2 2 5 0 121.686 0.682 0.006 0.002 0.207
H5 C11 #11 C10 5 2 2 0 121.686 0.682 0.007 0.002 0.157
N12 C11 #11 H5 10 2 5 0 115.822 0.963 0.012 0.009 0.300
H5 C11 #11 N12 5 2 10 0 115.822 0.963 0.007 0.002 0.100
C11 N12 #12 C13 2 10 3 0 122.915 2.212 0.012 0.021 0.300
C13 N12 #12 C11 3 10 2 0 122.915 2.212 0.015 0.025 0.300
C11 N12 #12 H6 2 10 28 0 118.622 0.069 0.012 0.001 0.300
H6 N12 #12 C11 28 10 2 0 118.622 0.069 -0.002 0.000 0.100
C13 N12 #12 H6 3 10 28 0 118.463 -1.814 0.015 -0.009 0.137
H6 N12 #12 C13 28 10 3 0 118.463 -1.814 -0.002 0.001 0.066
N12 C13 #13 O14 10 3 7 0 124.573 -2.579 0.015 -0.034 0.353
O14 C13 #13 N12 7 3 10 0 124.573 -2.579 0.006 -0.029 0.771
N12 C13 #13 C15 10 3 1 0 113.602 0.867 0.015 0.024 0.732
C15 C13 #13 N12 1 3 10 0 113.602 0.867 0.014 0.007 0.223
O14 C13 #13 C15 7 3 1 0 121.797 -2.613 0.006 -0.032 0.856
C15 C13 #13 O14 1 3 7 0 121.797 -2.613 0.014 -0.014 0.154
C13 C15 #15 H7 3 1 5 0 111.504 3.119 0.014 0.017 0.157
H7 C15 #15 C13 5 1 3 0 111.504 3.119 0.001 0.000 0.115
C13 C15 #15 H8 3 1 5 0 109.154 0.769 0.014 0.004 0.157
H8 C15 #15 C13 5 1 3 0 109.154 0.769 0.000 0.000 0.115
C13 C15 #15 H9 3 1 5 0 109.140 0.755 0.014 0.004 0.157
H9 C15 #15 C13 5 1 3 0 109.140 0.755 0.001 0.000 0.115
H7 C15 #15 H8 5 1 5 0 109.260 0.424 0.001 0.000 0.115
H8 C15 #15 H7 5 1 5 0 109.260 0.424 0.000 0.000 0.115
H7 C15 #15 H9 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H9 C15 #15 H7 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H8 C15 #15 H9 5 1 5 0 109.696 0.860 0.000 0.000 0.115
H9 C15 #15 H8 5 1 5 0 109.696 0.860 0.001 0.000 0.115
C8 C17 #17 H10 2 1 5 0 110.150 -0.142 0.027 -0.002 0.234
H10 C17 #17 C8 5 1 2 0 110.150 -0.142 0.002 0.000 0.088
C8 C17 #17 H11 2 1 5 0 112.813 2.521 0.027 0.041 0.234
H11 C17 #17 C8 5 1 2 0 112.813 2.521 0.000 0.000 0.088
C8 C17 #17 H12 2 1 5 0 110.171 -0.121 0.027 -0.002 0.234
H12 C17 #17 C8 5 1 2 0 110.171 -0.121 0.002 0.000 0.088
H10 C17 #17 H11 5 1 5 0 107.484 -1.352 0.002 -0.001 0.115
H11 C17 #17 H10 5 1 5 0 107.484 -1.352 0.000 0.000 0.115
H10 C17 #17 H12 5 1 5 0 108.449 -0.387 0.002 0.000 0.115
H12 C17 #17 H10 5 1 5 0 108.449 -0.387 0.002 0.000 0.115
H11 C17 #17 H12 5 1 5 0 107.629 -1.207 0.000 0.000 0.115
H12 C17 #17 H11 5 1 5 0 107.629 -1.207 0.002 -0.001 0.115
C8 C18 #18 O19 2 1 6 0 110.979 2.280 0.035 0.037 0.183
O19 C18 #18 C8 6 1 2 0 110.979 2.280 0.013 0.030 0.387
C8 C18 #18 H13 2 1 5 0 108.972 -1.320 0.035 -0.028 0.234
H13 C18 #18 C8 5 1 2 0 108.972 -1.320 0.004 -0.001 0.088
C8 C18 #18 H14 2 1 5 0 108.932 -1.360 0.035 -0.028 0.234
H14 C18 #18 C8 5 1 2 0 108.932 -1.360 0.004 -0.001 0.088
O19 C18 #18 H13 6 1 5 0 109.269 0.692 0.013 0.010 0.436
H13 C18 #18 O19 5 1 6 0 109.269 0.692 0.004 0.000 0.013
O19 C18 #18 H14 6 1 5 0 109.028 0.451 0.013 0.007 0.436
H14 C18 #18 O19 5 1 6 0 109.028 0.451 0.004 0.000 0.013
H13 C18 #18 H14 5 1 5 0 109.646 0.810 0.004 0.001 0.115
H14 C18 #18 H13 5 1 5 0 109.646 0.810 0.004 0.001 0.115
C18 O19 #19 C20 1 6 3 0 113.599 5.544 0.013 -0.028 -0.153
C20 O19 #19 C18 3 6 1 0 113.599 5.544 0.006 0.022 0.252
O19 C20 #20 O21 6 3 7 0 125.362 0.937 0.006 0.007 0.494
O21 C20 #20 O19 7 3 6 0 125.362 0.937 0.000 0.000 0.578
O19 C20 #20 C22 6 3 1 0 109.971 0.255 0.006 0.003 0.732
C22 C20 #20 O19 1 3 6 0 109.971 0.255 0.006 0.001 0.338
O21 C20 #20 C22 7 3 1 0 124.666 0.256 0.000 0.000 0.856
C22 C20 #20 O21 1 3 7 0 124.666 0.256 0.006 0.001 0.154
C20 C22 #22 H15 3 1 5 0 109.812 1.427 0.006 0.003 0.157
H15 C22 #22 C20 5 1 3 0 109.812 1.427 0.000 0.000 0.115
C20 C22 #22 H16 3 1 5 0 109.364 0.979 0.006 0.002 0.157
H16 C22 #22 C20 5 1 3 0 109.364 0.979 0.001 0.000 0.115
C20 C22 #22 H17 3 1 5 0 109.787 1.402 0.006 0.003 0.157
H17 C22 #22 C20 5 1 3 0 109.787 1.402 0.000 0.000 0.115
H15 C22 #22 H16 5 1 5 0 108.585 -0.251 0.000 0.000 0.115
H16 C22 #22 H15 5 1 5 0 108.585 -0.251 0.001 0.000 0.115
H15 C22 #22 H17 5 1 5 0 110.603 1.767 0.000 0.000 0.115
H17 C22 #22 H15 5 1 5 0 110.603 1.767 0.000 0.000 0.115
H16 C22 #22 H17 5 1 5 0 108.658 -0.178 0.001 0.000 0.115
H17 C22 #22 H16 5 1 5 0 108.658 -0.178 0.000 0.000 0.115
C2 C24 #24 O25 2 3 7 1 124.376 1.753 0.023 0.022 0.214
O25 C24 #24 C2 7 3 2 1 124.376 1.753 0.000 0.001 0.794
C2 C24 #24 O26 2 3 6 1 110.068 3.558 0.023 0.090 0.429
O26 C24 #24 C2 6 3 2 1 110.068 3.558 0.000 0.002 0.473
O25 C24 #24 O26 7 3 6 0 125.533 1.108 0.000 0.000 0.578
O26 C24 #24 O25 6 3 7 0 125.533 1.108 0.000 0.001 0.494
C24 O26 #26 C27 3 6 1 0 115.634 7.579 0.000 0.002 0.252
C27 O26 #26 C24 1 6 3 0 115.634 7.579 0.014 -0.041 -0.153
O26 C27 #27 C28 6 1 37 0 110.862 2.884 0.014 0.032 0.310
C28 C27 #27 O26 37 1 6 0 110.862 2.884 0.024 0.028 0.160
O26 C27 #27 H18 6 1 5 0 107.472 -1.105 0.014 -0.017 0.436
H18 C27 #27 O26 5 1 6 0 107.472 -1.105 0.003 0.000 0.013
O26 C27 #27 H19 6 1 5 0 110.935 2.358 0.014 0.037 0.436
H19 C27 #27 O26 5 1 6 0 110.935 2.358 0.004 0.000 0.013
C28 C27 #27 H18 37 1 5 0 108.762 -0.729 0.024 -0.013 0.287
H18 C27 #27 C28 5 1 37 0 108.762 -0.729 0.003 0.000 0.074
C28 C27 #27 H19 37 1 5 0 112.243 2.752 0.024 0.047 0.287
H19 C27 #27 C28 5 1 37 0 112.243 2.752 0.004 0.002 0.074
H18 C27 #27 H19 5 1 5 0 106.326 -2.510 0.003 -0.002 0.115
H19 C27 #27 H18 5 1 5 0 106.326 -2.510 0.004 -0.003 0.115
C27 C28 #28 C29 1 37 37 0 120.522 0.103 0.024 0.003 0.485
C29 C28 #28 C27 37 37 1 0 120.522 0.103 0.029 0.002 0.311
C27 C28 #28 C33 1 37 37 0 120.281 -0.138 0.024 -0.004 0.485
C33 C28 #28 C27 37 37 1 0 120.281 -0.138 0.030 -0.003 0.311
C29 C28 #28 C33 37 37 37 0 119.197 -0.780 0.029 0.023 -0.411
C33 C28 #28 C29 37 37 37 0 119.197 -0.780 0.030 0.024 -0.411
C28 C29 #29 C30 37 37 37 0 120.546 0.569 0.029 -0.017 -0.411
C30 C29 #29 C28 37 37 37 0 120.546 0.569 0.023 -0.014 -0.411
C28 C29 #29 H22 37 37 5 0 120.340 -0.231 0.029 -0.004 0.250
H22 C29 #29 C28 5 37 37 0 120.340 -0.231 0.005 -0.001 0.279
C30 C29 #29 H22 37 37 5 0 119.110 -1.461 0.023 -0.021 0.250
H22 C29 #29 C30 5 37 37 0 119.110 -1.461 0.005 -0.005 0.279
C29 C30 #30 C31 37 37 37 0 119.565 -0.412 0.023 0.010 -0.411
C31 C30 #30 C29 37 37 37 0 119.565 -0.412 0.027 0.011 -0.411
C29 C30 #30 H23 37 37 5 0 119.124 -1.447 0.023 -0.021 0.250
H23 C30 #30 C29 5 37 37 0 119.124 -1.447 0.004 -0.004 0.279
C31 C30 #30 H23 37 37 5 0 121.310 0.739 0.027 0.012 0.250
H23 C30 #30 C31 5 37 37 0 121.310 0.739 0.004 0.002 0.279
C30 C31 #31 C32 37 37 37 0 120.544 0.567 0.027 -0.016 -0.411
C32 C31 #31 C30 37 37 37 0 120.544 0.567 0.025 -0.015 -0.411
C30 C31 #31 N34 37 37 45 0 119.710 7.373 0.027 0.148 0.300
N34 C31 #31 C30 45 37 37 0 119.710 7.373 0.037 0.204 0.300
C32 C31 #31 N34 37 37 45 0 119.745 7.408 0.025 0.142 0.300
N34 C31 #31 C32 45 37 37 0 119.745 7.408 0.037 0.205 0.300
C31 C32 #32 C33 37 37 37 0 119.437 -0.540 0.025 0.014 -0.411
C33 C32 #32 C31 37 37 37 0 119.437 -0.540 0.023 0.013 -0.411
C31 C32 #32 H20 37 37 5 0 121.544 0.973 0.025 0.016 0.250
H20 C32 #32 C31 5 37 37 0 121.544 0.973 0.004 0.003 0.279
C33 C32 #32 H20 37 37 5 0 119.018 -1.553 0.023 -0.022 0.250
H20 C32 #32 C33 5 37 37 0 119.018 -1.553 0.004 -0.004 0.279
C28 C33 #33 C32 37 37 37 0 120.710 0.733 0.030 -0.022 -0.411
C32 C33 #33 C28 37 37 37 0 120.710 0.733 0.023 -0.017 -0.411
C28 C33 #33 H21 37 37 5 0 120.119 -0.452 0.030 -0.008 0.250
H21 C33 #33 C28 5 37 37 0 120.119 -0.452 0.006 -0.002 0.279
C32 C33 #33 H21 37 37 5 0 119.161 -1.410 0.023 -0.020 0.250
H21 C33 #33 C32 5 37 37 0 119.161 -1.410 0.006 -0.006 0.279
C31 N34 #34 O35 37 45 32 0 117.717 -0.140 0.037 -0.004 0.300
O35 N34 #34 C31 32 45 37 0 117.717 -0.140 0.007 -0.001 0.300
C31 N34 #34 O36 37 45 32 0 117.839 -0.018 0.037 0.000 0.300
O36 N34 #34 C31 32 45 37 0 117.839 -0.018 0.006 0.000 0.300
O35 N34 #34 O36 32 45 32 0 124.443 -3.593 0.007 -0.018 0.300
O36 N34 #34 O35 32 45 32 0 124.443 -3.593 0.006 -0.017 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1364
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 C7 #7 2 10 20 3 57.114 -1.430 -0.020
C2 N1 C7 C5 #5 2 10 3 20 -66.714 -1.951 -0.020
C5 N1 C7 C2 #2 20 10 3 2 53.034 -1.233 -0.020
N1 C2 C3 C24 #24 10 2 2 3 -0.702 0.000 0.020
N1 C2 C24 C3 #3 10 2 3 2 0.760 0.000 0.020
C3 C2 C24 N1 #1 2 2 3 10 -0.815 0.000 0.020
C2 C3 C4 S9 #9 2 2 1 17 -2.174 0.002 0.020
C2 C3 S9 C4 #4 2 2 17 1 2.492 0.003 0.020
C4 C3 S9 C2 #2 1 2 17 2 -2.425 0.003 0.020
C5 C6 C7 C8 #8 20 30 3 2 -0.574 0.000 0.010
C5 C6 C8 C7 #7 20 30 2 3 0.837 0.000 0.010
C7 C6 C8 C5 #5 3 30 2 20 -0.812 0.000 0.010
N1 C7 C6 O23 #23 10 3 30 7 3.716 0.035 0.116
N1 C7 O23 C6 #6 10 3 7 30 -5.078 0.066 0.116
C6 C7 O23 N1 #1 30 3 7 10 5.219 0.069 0.116
C6 C8 C17 C18 #18 30 2 1 1 0.000 0.000 0.030
C6 C8 C18 C17 #17 30 2 1 1 0.000 0.000 0.030
C17 C8 C18 C6 #6 1 2 1 30 0.000 0.000 0.030
C3 S9 C10 O16 #16 2 17 2 7 -65.900 0.000 0.000
C3 S9 O16 C10 #10 2 17 7 2 68.436 0.000 0.000
C10 S9 O16 C3 #3 2 17 7 2 -69.291 0.000 0.000
S9 C10 C11 H4 #40 17 2 2 5 0.570 0.000 0.020
S9 C10 H4 C11 #11 17 2 5 2 -0.568 0.000 0.020
C11 C10 H4 S9 #9 2 2 5 17 0.579 0.000 0.020
C10 C11 N12 H5 #41 2 2 10 5 -0.128 0.000 0.020
C10 C11 H5 N12 #12 2 2 5 10 0.127 0.000 0.020
N12 C11 H5 C10 #10 10 2 5 2 -0.120 0.000 0.020
C11 N12 C13 H6 #42 2 10 3 28 0.295 0.000 -0.020
C11 N12 H6 C13 #13 2 10 28 3 -0.282 0.000 -0.020
C13 N12 H6 C11 #11 3 10 28 2 0.281 0.000 -0.020
N12 C13 O14 C15 #15 10 3 7 1 1.736 0.009 0.129
N12 C13 C15 O14 #14 10 3 1 7 -1.560 0.007 0.129
O14 C13 C15 N12 #12 7 3 1 10 1.682 0.008 0.129
O19 C20 O21 C22 #22 6 3 7 1 -0.068 0.000 0.141
O19 C20 C22 O21 #21 6 3 1 7 0.059 0.000 0.141
O21 C20 C22 O19 #19 7 3 1 6 -0.067 0.000 0.141
C2 C24 O25 O26 #26 2 3 7 6 1.577 0.007 0.127
C2 C24 O26 O25 #25 2 3 6 7 -1.386 0.005 0.127
O25 C24 O26 C2 #2 7 3 6 2 1.600 0.007 0.127
C27 C28 C29 C33 #33 1 37 37 37 -0.063 0.000 0.040
C27 C28 C33 C29 #29 1 37 37 37 0.063 0.000 0.040
C29 C28 C33 C27 #27 37 37 37 1 -0.062 0.000 0.040
C28 C29 C30 H22 #58 37 37 37 5 0.672 0.000 0.015
C28 C29 H22 C30 #30 37 37 5 37 -0.671 0.000 0.015
C30 C29 H22 C28 #28 37 37 5 37 0.663 0.000 0.015
C29 C30 C31 H23 #59 37 37 37 5 0.287 0.000 0.015
C29 C30 H23 C31 #31 37 37 5 37 -0.286 0.000 0.015
C31 C30 H23 C29 #29 37 37 5 37 0.292 0.000 0.015
C30 C31 C32 N34 #34 37 37 37 45 0.096 0.000 0.035
C30 C31 N34 C32 #32 37 37 45 37 -0.095 0.000 0.035
C32 C31 N34 C30 #30 37 37 45 37 0.095 0.000 0.035
C31 C32 C33 H20 #56 37 37 37 5 0.430 0.000 0.015
C31 C32 H20 C33 #33 37 37 5 37 -0.439 0.000 0.015
C33 C32 H20 C31 #31 37 37 5 37 0.428 0.000 0.015
C28 C33 C32 H21 #57 37 37 37 5 -1.001 0.000 0.015
C28 C33 H21 C32 #32 37 37 5 37 0.995 0.000 0.015
C32 C33 H21 C28 #28 37 37 5 37 -0.985 0.000 0.015
C31 N34 O35 O36 #36 37 45 32 32 0.220 0.000 0.150
C31 N34 O36 O35 #35 37 45 32 32 -0.220 0.000 0.150
O35 N34 O36 C31 #31 32 45 32 37 0.236 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.3909
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 10 2 2 1 5 1.849 0.012 0.000 12.000 0.000
N1 C2 #2 C3 #3 S9 10 2 2 17 0 179.177 0.002 0.000 12.000 0.000
N1 C2 #2 C24 #24 O25 10 2 3 7 1 -178.175 0.003 0.000 2.500 0.000
N1 C2 #2 C24 #24 O26 10 2 3 6 1 3.504 0.009 0.000 2.500 0.000
N1 C5 #5 C4 #4 C3 10 20 1 2 5 7.694 0.336 0.000 0.000 0.350
N1 C5 #5 C4 #4 H1 10 20 1 5 0 -111.790 0.334 0.000 0.000 0.350
N1 C5 #5 C4 #4 H2 10 20 1 5 0 125.962 0.342 0.000 0.000 0.350
N1 C5 #5 C6 #6 C7 10 20 30 3 4 4.484 0.000 0.000 0.000 0.000
N1 C5 #5 C6 #6 C8 10 20 30 2 0 -176.354 0.000 0.000 0.000 0.000
N1 C7 #7 C6 #6 C5 10 3 30 20 4 -4.844 0.013 0.000 1.800 0.000
N1 C7 #7 C6 #6 C8 10 3 30 2 1 175.969 0.009 0.000 1.800 0.000
C2 N1 #1 C5 #5 C4 2 10 20 1 5 -7.145 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #5 C6 2 10 20 30 0 -127.548 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #5 H3 2 10 20 5 0 116.202 0.000 0.000 0.000 0.000
C2 N1 #1 C7 #7 C6 2 10 3 30 2 118.031 4.675 0.000 6.000 0.000
C2 N1 #1 C7 #7 O23 2 10 3 7 0 -56.887 4.209 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 2 2 1 20 5 -6.064 -0.634 0.000 0.000 -0.650
C2 C3 #3 C4 #4 H1 2 2 1 5 0 114.152 -0.716 0.501 -0.410 -0.535
C2 C3 #3 C4 #4 H2 2 2 1 5 0 -124.064 -0.700 0.501 -0.410 -0.535
C2 C3 #3 S9 #9 C10 2 2 17 2 0 74.126 1.317 0.000 1.423 0.000
C2 C3 #3 S9 #9 O16 2 2 17 7 0 -176.524 0.005 0.000 1.423 0.000
C2 C24 #24 O26 #26 C27 2 3 6 1 2 -176.732 0.018 0.000 5.500 0.000
C3 C2 #2 N1 #1 C5 2 2 10 20 0 3.482 0.022 0.000 6.000 0.000
C3 C2 #2 N1 #1 C7 2 2 10 3 0 -101.299 5.770 0.000 6.000 0.000
C3 C2 #2 C24 #24 O25 2 2 3 7 1 0.873 0.362 0.362 1.978 0.000
C3 C2 #2 C24 #24 O26 2 2 3 6 1 -177.448 0.003 -0.143 1.466 0.000
C3 C4 #4 C5 #5 C6 2 1 20 30 0 102.419 0.281 0.000 0.000 0.350
C3 C4 #4 C5 #5 H3 2 1 20 5 0 -114.215 0.342 0.000 0.000 0.350
C3 S9 #9 C10 #10 C11 2 17 2 2 0 71.975 1.287 0.000 1.423 0.000
C3 S9 #9 C10 #10 H4 2 17 2 5 0 -107.371 1.296 0.000 1.423 0.000
C4 C3 #3 C2 #2 C24 1 2 2 3 0 -177.273 0.027 0.000 12.000 0.000
C4 C3 #3 S9 #9 C10 1 2 17 2 0 -108.855 1.274 0.000 1.423 0.000
C4 C3 #3 S9 #9 O16 1 2 17 7 0 0.495 0.000 0.000 1.423 0.000
C4 C5 #5 N1 #1 C7 1 20 10 3 0 115.603 0.000 0.000 0.000 0.000
C4 C5 #5 C6 #6 C7 1 20 30 3 2 -101.605 0.000 0.000 0.000 0.000
C4 C5 #5 C6 #6 C8 1 20 30 2 0 77.557 0.000 0.000 0.000 0.000
C5 N1 #1 C2 #2 C24 20 10 2 3 2 -177.337 0.013 0.000 6.000 0.000
C5 N1 #1 C7 #7 C6 20 10 3 30 4 4.953 0.045 0.000 6.000 0.000
C5 N1 #1 C7 #7 O23 20 10 3 7 0 -169.965 0.182 0.000 6.000 0.000
C5 C4 #4 C3 #3 S9 20 1 2 17 0 176.537 0.000 0.000 0.000 0.000
C5 C6 #6 C7 #7 O23 20 30 3 7 1 169.934 0.055 0.000 1.800 0.000
C5 C6 #6 C8 #8 C17 20 30 2 1 0 -179.859 0.000 0.000 12.000 0.000
C5 C6 #6 C8 #8 C18 20 30 2 1 0 0.183 0.000 0.000 12.000 0.000
C6 C5 #5 N1 #1 C7 30 20 10 3 4 -4.800 0.000 0.000 0.000 0.000
C6 C5 #5 C4 #4 H1 30 20 1 5 0 -17.066 0.285 0.000 0.000 0.350
C6 C5 #5 C4 #4 H2 30 20 1 5 0 -139.314 0.268 0.000 0.000 0.350
C6 C8 #8 C17 #17 H10 30 2 1 5 0 -121.241 -0.649 0.000 0.000 -0.650
C6 C8 #8 C17 #17 H11 30 2 1 5 0 -1.139 -0.649 0.000 0.000 -0.650
C6 C8 #8 C17 #17 H12 30 2 1 5 0 119.162 -0.650 0.000 0.000 -0.650
C6 C8 #8 C18 #18 O19 30 2 1 6 0 -2.619 -0.647 0.000 0.000 -0.650
C6 C8 #8 C18 #18 H13 30 2 1 5 0 117.749 -0.648 0.000 0.000 -0.650
C6 C8 #8 C18 #18 H14 30 2 1 5 0 -122.663 -0.647 0.000 0.000 -0.650
C7 N1 #1 C2 #2 C24 3 10 2 3 2 77.881 5.736 0.000 6.000 0.000
C7 N1 #1 C5 #5 H3 3 10 20 5 0 -121.050 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H3 3 30 20 5 2 115.937 0.000 0.000 0.000 0.000
C7 C6 #6 C8 #8 C17 3 30 2 1 0 -1.044 0.004 0.000 12.000 0.000
C7 C6 #6 C8 #8 C18 3 30 2 1 0 178.998 0.004 0.000 12.000 0.000
C8 C6 #6 C5 #5 H3 2 30 20 5 0 -64.901 0.000 0.000 0.000 0.000
C8 C6 #6 C7 #7 O23 2 30 3 7 1 -9.254 0.047 0.000 1.800 0.000
C8 C18 #18 O19 #19 C20 2 1 6 3 0 -179.451 0.000 0.000 0.000 0.200
S9 C3 #3 C2 #2 C24 17 2 2 3 0 0.056 0.000 0.000 12.000 0.000
S9 C3 #3 C4 #4 H1 17 2 1 5 0 -63.248 0.000 0.000 0.000 0.000
S9 C3 #3 C4 #4 H2 17 2 1 5 0 58.537 0.000 0.000 0.000 0.000
S9 C10 #10 C11 #11 N12 17 2 2 10 0 -179.250 0.002 0.000 12.000 0.000
S9 C10 #10 C11 #11 H5 17 2 2 5 0 0.599 0.001 0.000 12.000 0.000
C10 C11 #11 N12 #12 C13 2 2 10 3 0 176.412 0.023 0.000 6.000 0.000
C10 C11 #11 N12 #12 H6 2 2 10 28 0 -3.252 0.019 0.000 6.000 0.000
C11 C10 #10 S9 #9 O16 2 2 17 7 0 -36.408 0.501 0.000 1.423 0.000
C11 N12 #12 C13 #13 O14 2 10 3 7 0 -3.739 0.026 0.000 6.000 0.000
C11 N12 #12 C13 #13 C15 2 10 3 1 0 178.155 0.006 0.000 6.000 0.000
N12 C11 #11 C10 #10 H4 10 2 2 5 0 0.083 0.000 0.000 12.000 0.000
N12 C13 #13 C15 #15 H7 10 3 1 5 0 -22.811 -0.232 -0.412 0.693 0.087
N12 C13 #13 C15 #15 H8 10 3 1 5 0 97.997 0.563 -0.412 0.693 0.087
N12 C13 #13 C15 #15 H9 10 3 1 5 0 -142.122 0.279 -0.412 0.693 0.087
C13 N12 #12 C11 #11 H5 3 10 2 5 0 -3.446 0.022 0.000 6.000 0.000
O14 C13 #13 N12 #12 H6 7 3 10 28 0 175.926 0.022 1.435 4.975 -0.454
O14 C13 #13 C15 #15 H7 7 3 1 5 0 159.024 -0.075 0.659 -1.407 0.308
O14 C13 #13 C15 #15 H8 7 3 1 5 0 -80.168 -0.902 0.659 -1.407 0.308
O14 C13 #13 C15 #15 H9 7 3 1 5 0 39.713 0.088 0.659 -1.407 0.308
C15 C13 #13 N12 #12 H6 1 3 10 28 0 -2.180 1.052 -0.294 5.805 1.342
O16 S9 #9 C10 #10 H4 7 17 2 5 0 144.245 0.486 0.000 1.423 0.000
C17 C8 #8 C18 #18 O19 1 2 1 6 0 177.420 0.002 -0.467 0.000 0.490
C17 C8 #8 C18 #18 H13 1 2 1 5 0 -62.213 -0.143 0.000 -0.184 0.220
C17 C8 #8 C18 #18 H14 1 2 1 5 0 57.376 -0.129 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H10 1 2 1 5 0 58.722 -0.134 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H11 1 2 1 5 0 178.823 0.000 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H12 1 2 1 5 0 -60.876 -0.140 0.000 -0.184 0.220
C18 O19 #19 C20 #20 O21 1 6 3 7 0 -0.948 -0.251 0.682 7.184 -0.935
C18 O19 #19 C20 #20 C22 1 6 3 1 0 178.980 0.002 -1.244 5.482 0.365
O19 C20 #20 C22 #22 H15 6 3 1 5 0 60.069 -0.469 0.000 -0.624 0.330
O19 C20 #20 C22 #22 H16 6 3 1 5 0 179.127 0.000 0.000 -0.624 0.330
O19 C20 #20 C22 #22 H17 6 3 1 5 0 -61.741 -0.483 0.000 -0.624 0.330
C20 O19 #19 C18 #18 H13 3 6 1 5 0 60.357 0.427 0.572 0.000 -0.304
C20 O19 #19 C18 #18 H14 3 6 1 5 0 -59.464 0.431 0.572 0.000 -0.304
O21 C20 #20 C22 #22 H15 7 3 1 5 0 -120.002 -0.582 0.659 -1.407 0.308
O21 C20 #20 C22 #22 H16 7 3 1 5 0 -0.944 0.966 0.659 -1.407 0.308
O21 C20 #20 C22 #22 H17 7 3 1 5 0 118.188 -0.612 0.659 -1.407 0.308
C24 O26 #26 C27 #27 C28 3 6 1 37 0 83.455 0.066 0.000 0.000 0.200
C24 O26 #26 C27 #27 H18 3 6 1 5 0 -157.807 -0.070 0.572 0.000 -0.304
C24 O26 #26 C27 #27 H19 3 6 1 5 0 -41.962 0.436 0.572 0.000 -0.304
O25 C24 #24 O26 #26 C27 7 3 6 1 0 4.971 -0.185 0.682 7.184 -0.935
O26 C27 #27 C28 #28 C29 6 1 37 37 0 -123.738 0.149 0.000 0.000 0.150
O26 C27 #27 C28 #28 C33 6 1 37 37 0 56.190 0.001 0.000 0.000 0.150
C27 C28 #28 C29 #29 C30 1 37 37 37 0 179.930 0.000 0.000 7.000 0.000
C27 C28 #28 C29 #29 H22 1 37 37 5 0 0.708 0.001 0.000 7.000 0.000
C27 C28 #28 C33 #33 C32 1 37 37 37 0 -179.835 0.000 0.000 7.000 0.000
C27 C28 #28 C33 #33 H21 1 37 37 5 0 -0.992 0.002 0.000 7.000 0.000
C28 C29 #29 C30 #30 C31 37 37 37 37 0 -0.035 0.000 0.000 7.000 0.000
C28 C29 #29 C30 #30 H23 37 37 37 5 0 -179.707 0.000 0.000 7.000 0.000
C28 C33 #33 C32 #32 C31 37 37 37 37 0 -0.153 0.000 0.000 7.000 0.000
C28 C33 #33 C32 #32 H20 37 37 37 5 0 179.356 0.001 0.000 7.000 0.000
C29 C28 #28 C27 #27 H18 37 37 1 5 0 118.307 0.065 0.000 -0.420 0.391
C29 C28 #28 C27 #27 H19 37 37 1 5 0 0.941 0.391 0.000 -0.420 0.391
C29 C28 #28 C33 #33 C32 37 37 37 37 0 0.093 0.000 0.000 7.000 0.000
C29 C28 #28 C33 #33 H21 37 37 37 5 0 178.936 0.002 0.000 7.000 0.000
C29 C30 #30 C31 #31 C32 37 37 37 37 0 -0.025 0.000 0.000 7.000 0.000
C29 C30 #30 C31 #31 N34 37 37 37 45 0 -179.915 0.000 0.000 7.000 0.000
C30 C29 #29 C28 #28 C33 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C30 C31 #31 C32 #32 C33 37 37 37 37 0 0.118 0.000 0.000 7.000 0.000
C30 C31 #31 C32 #32 H20 37 37 37 5 0 -179.377 0.001 0.000 7.000 0.000
C30 C31 #31 N34 #34 O35 37 37 45 32 0 1.124 0.001 0.000 1.800 0.000
C30 C31 #31 N34 #34 O36 37 37 45 32 0 -178.626 0.001 0.000 1.800 0.000
C31 C30 #30 C29 #29 H22 37 37 37 5 0 179.195 0.001 0.000 7.000 0.000
C31 C32 #32 C33 #33 H21 37 37 37 5 0 -179.007 0.002 0.000 7.000 0.000
C32 C31 #31 C30 #30 H23 37 37 37 5 0 179.639 0.000 0.000 7.000 0.000
C32 C31 #31 N34 #34 O35 37 37 45 32 0 -178.766 0.001 0.000 1.800 0.000
C32 C31 #31 N34 #34 O36 37 37 45 32 0 1.483 0.001 0.000 1.800 0.000
C33 C28 #28 C27 #27 H18 37 37 1 5 0 -61.766 -0.325 0.000 -0.420 0.391
C33 C28 #28 C27 #27 H19 37 37 1 5 0 -179.131 0.000 0.000 -0.420 0.391
C33 C28 #28 C29 #29 H22 37 37 37 5 0 -179.220 0.001 0.000 7.000 0.000
C33 C32 #32 C31 #31 N34 37 37 37 45 0 -179.992 0.000 0.000 7.000 0.000
N34 C31 #31 C30 #30 H23 45 37 37 5 0 -0.251 0.000 0.000 7.000 0.000
N34 C31 #31 C32 #32 H20 45 37 37 5 0 0.513 0.001 0.000 7.000 0.000
H1 C4 #4 C5 #5 H3 5 1 20 5 0 126.301 0.335 0.000 0.000 0.344
H2 C4 #4 C5 #5 H3 5 1 20 5 0 4.053 0.340 0.000 0.000 0.344
H4 C10 #10 C11 #11 H5 5 2 2 5 0 179.933 0.000 0.000 12.000 0.000
H5 C11 #11 N12 #12 H6 5 2 10 28 0 176.890 0.018 0.000 6.000 0.000
H20 C32 #32 C33 #33 H21 5 37 37 5 0 0.502 0.001 0.000 7.000 0.000
H22 C29 #29 C30 #30 H23 5 37 37 5 0 -0.476 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 24.6512
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.788 48.184 117.615 -69.431 -41.403 3.008
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #6 C2 #2 3.118 1.180 2.102 -0.922 -2.328 4.193 0.068
C6 #6 C3 #3 3.391 0.332 0.870 -0.538 1.428 4.193 0.068
C7 #7 C3 #3 3.184 0.629 1.313 -0.684 -4.438 4.095 0.067
C7 #7 C4 #4 3.112 0.543 1.192 -0.648 7.631 3.961 0.068
C8 #8 N1 #1 3.388 0.168 0.605 -0.437 7.004 4.055 0.068
C8 #8 C2 #2 4.422 -0.062 0.034 -0.096 -2.248 4.193 0.068
C8 #8 C3 #3 4.544 -0.056 0.024 -0.080 1.458 4.193 0.068
C8 #8 C4 #4 3.569 0.027 0.343 -0.316 -2.334 4.075 0.067
S9 #9 N1 #1 3.969 -0.129 0.197 -0.326 -9.474 4.092 0.133
S9 #9 C5 #5 4.077 -0.131 0.146 -0.277 8.500 4.111 0.131
S9 #9 C6 #6 5.065 -0.069 0.012 -0.082 -6.045 4.225 0.135
S9 #9 C7 #7 4.822 -0.078 0.017 -0.095 18.538 4.130 0.132
C10 #10 N1 #1 4.544 -0.049 0.015 -0.064 2.677 4.055 0.068
C10 #10 C2 #2 3.373 0.367 0.924 -0.557 -0.844 4.193 0.068
C10 #10 C4 #4 3.807 -0.051 0.157 -0.208 -0.839 4.075 0.067
C11 #11 C2 #2 4.025 -0.063 0.114 -0.177 -0.412 4.193 0.068
C11 #11 C3 #3 3.273 0.601 1.277 -0.676 0.253 4.193 0.068
C11 #11 C4 #4 3.918 -0.062 0.110 -0.172 -0.474 4.075 0.067
N12 #12 C3 #3 4.494 -0.051 0.018 -0.069 3.238 4.055 0.068
N12 #12 S9 #9 4.022 -0.132 0.167 -0.299 -12.792 4.092 0.133
C13 #13 C10 #10 3.653 -0.005 0.277 -0.282 -3.597 4.095 0.067
O14 #14 C10 #10 4.167 -0.054 0.027 -0.081 4.219 3.916 0.061
O14 #14 C11 #11 2.832 1.490 2.480 -0.990 2.020 3.916 0.061
C15 #15 C11 #11 3.727 -0.035 0.203 -0.238 -0.165 4.075 0.067
O16 #16 C2 #2 3.876 -0.061 0.069 -0.130 -3.914 3.916 0.061
O16 #16 C4 #4 2.975 0.448 1.043 -0.594 -5.689 3.747 0.067
O16 #16 C11 #11 2.991 0.741 1.439 -0.698 1.679 3.916 0.061
C17 #17 N1 #1 4.357 -0.052 0.017 -0.069 -4.103 3.914 0.070
C17 #17 C5 #5 3.996 -0.067 0.056 -0.123 3.088 3.938 0.068
C17 #17 C7 #7 3.203 0.332 0.870 -0.538 7.416 3.961 0.068
C18 #18 N1 #1 4.460 -0.047 0.013 -0.059 -12.132 3.914 0.070
C18 #18 C4 #4 3.934 -0.068 0.069 -0.136 4.817 3.938 0.068
C18 #18 C5 #5 3.318 0.135 0.548 -0.413 11.224 3.938 0.068
C18 #18 C7 #7 3.968 -0.068 0.066 -0.134 18.170 3.961 0.068
O19 #19 N1 #1 4.278 -0.047 0.012 -0.059 13.000 3.742 0.071
O19 #19 C4 #4 3.194 0.117 0.517 -0.400 -6.083 3.771 0.068
O19 #19 C5 #5 2.866 0.886 1.691 -0.804 -17.778 3.771 0.068
O19 #19 C6 #6 2.805 1.816 2.935 -1.119 9.003 3.936 0.063
O19 #19 C7 #7 4.236 -0.049 0.016 -0.066 -23.352 3.799 0.067
O19 #19 C17 #17 3.778 -0.068 0.066 -0.134 -3.866 3.771 0.068
C20 #20 C4 #4 4.206 -0.060 0.031 -0.091 7.106 3.961 0.068
C20 #20 C5 #5 4.110 -0.064 0.042 -0.106 19.094 3.961 0.068
C20 #20 C6 #6 4.166 -0.066 0.054 -0.120 -12.458 4.095 0.067
C20 #20 C8 #8 3.667 -0.010 0.264 -0.275 -10.836 4.095 0.067
O21 #21 C8 #8 4.165 -0.054 0.027 -0.081 11.020 3.916 0.061
O21 #21 C18 #18 2.660 2.011 3.227 -1.216 -21.903 3.747 0.067
C22 #22 C4 #4 4.168 -0.061 0.033 -0.093 0.664 3.938 0.068
C22 #22 C5 #5 4.383 -0.050 0.017 -0.067 1.659 3.938 0.068
C22 #22 C18 #18 3.658 -0.048 0.172 -0.219 1.714 3.938 0.068
O23 #23 C2 #2 3.064 0.518 1.115 -0.597 -5.625 3.916 0.061
O23 #23 C3 #3 4.014 -0.059 0.044 -0.104 3.829 3.916 0.061
O23 #23 C4 #4 4.182 -0.049 0.016 -0.065 -6.182 3.747 0.067
O23 #23 C5 #5 3.280 0.028 0.345 -0.317 -15.475 3.747 0.067
O23 #23 C8 #8 3.273 0.149 0.540 -0.391 10.484 3.916 0.061
O23 #23 C17 #17 3.342 -0.005 0.276 -0.281 -7.712 3.747 0.067
C24 #24 C4 #4 3.800 -0.063 0.115 -0.178 6.309 3.961 0.068
C24 #24 C5 #5 3.752 -0.059 0.134 -0.193 16.778 3.961 0.068
C24 #24 C6 #6 4.341 -0.060 0.031 -0.091 -12.807 4.095 0.067
C24 #24 C7 #7 3.234 0.309 0.834 -0.525 37.508 3.984 0.068
C24 #24 S9 #9 3.275 0.915 2.107 -1.192 20.509 4.130 0.132
C24 #24 C10 #10 3.575 0.034 0.359 -0.324 -6.076 4.095 0.067
C24 #24 C11 #11 4.506 -0.052 0.019 -0.071 -2.109 4.095 0.067
C24 #24 O23 #23 3.432 -0.028 0.217 -0.245 -38.356 3.776 0.066
O25 #25 N1 #1 3.637 -0.069 0.092 -0.161 15.171 3.717 0.070
O25 #25 C3 #3 2.989 0.746 1.446 -0.700 3.839 3.916 0.061
O25 #25 C7 #7 4.353 -0.041 0.010 -0.052 -30.138 3.776 0.066
O25 #25 S9 #9 3.016 1.495 2.873 -1.379 -23.955 3.959 0.118
O25 #25 C10 #10 3.187 0.265 0.729 -0.464 5.497 3.916 0.061
O25 #25 C11 #11 4.347 -0.046 0.016 -0.061 1.765 3.916 0.061
O26 #26 N1 #1 2.676 1.981 3.223 -1.242 15.477 3.742 0.071
O26 #26 C3 #3 3.624 -0.038 0.176 -0.215 2.396 3.936 0.063
O26 #26 C5 #5 4.138 -0.054 0.020 -0.074 -12.376 3.771 0.068
O26 #26 C6 #6 4.467 -0.043 0.012 -0.055 7.587 3.936 0.063
O26 #26 C7 #7 3.136 0.219 0.685 -0.467 -31.413 3.799 0.067
O26 #26 S9 #9 4.606 -0.075 0.018 -0.093 -11.899 3.978 0.122
O26 #26 O23 #23 3.056 0.058 0.444 -0.387 26.205 3.526 0.076
C27 #27 N1 #1 4.104 -0.065 0.038 -0.102 -13.340 3.914 0.070
C27 #27 C2 #2 3.664 -0.016 0.250 -0.266 3.504 4.075 0.067
C27 #27 C7 #7 4.421 -0.050 0.016 -0.066 22.047 3.961 0.068
C27 #27 O23 #23 4.067 -0.055 0.023 -0.078 -19.472 3.747 0.067
C27 #27 O25 #25 2.703 1.673 2.771 -1.098 -21.835 3.747 0.067
C28 #28 C2 #2 4.347 -0.064 0.043 -0.107 -1.337 4.193 0.068
C28 #28 O23 #23 4.057 -0.058 0.039 -0.097 6.614 3.916 0.061
C28 #28 C24 #24 3.102 0.911 1.719 -0.808 -7.999 4.095 0.067
C28 #28 O25 #25 3.261 0.163 0.563 -0.400 8.204 3.916 0.061
C29 #29 C24 #24 3.839 -0.053 0.151 -0.204 -9.036 4.095 0.067
C29 #29 O25 #25 3.540 -0.020 0.215 -0.235 7.909 3.916 0.061
C29 #29 O26 #26 3.537 -0.014 0.237 -0.251 4.478 3.936 0.063
C30 #30 C27 #27 3.816 -0.052 0.152 -0.204 -4.092 4.075 0.067
C31 #31 C27 #27 4.311 -0.060 0.032 -0.092 4.289 4.075 0.067
C31 #31 C28 #28 2.801 3.870 5.695 -1.824 -1.667 4.193 0.068
C32 #32 O23 #23 4.191 -0.053 0.025 -0.078 6.694 3.916 0.061
C32 #32 O26 #26 4.297 -0.050 0.020 -0.070 4.927 3.936 0.063
C32 #32 C27 #27 3.816 -0.052 0.152 -0.204 -4.093 4.075 0.067
C32 #32 C29 #29 2.801 3.871 5.695 -1.825 1.965 4.193 0.068
C33 #33 C2 #2 4.705 -0.049 0.015 -0.064 -1.293 4.193 0.068
C33 #33 C7 #7 4.377 -0.058 0.028 -0.087 -7.888 4.095 0.067
C33 #33 O23 #23 3.415 0.033 0.329 -0.297 8.193 3.916 0.061
C33 #33 C24 #24 3.795 -0.046 0.174 -0.220 -9.141 4.095 0.067
C33 #33 O25 #25 4.236 -0.051 0.022 -0.073 6.624 3.916 0.061
C33 #33 O26 #26 2.982 0.850 1.606 -0.756 5.297 3.936 0.063
C33 #33 C30 #30 2.798 3.920 5.760 -1.840 1.968 4.193 0.068
N34 #34 C28 #28 4.269 -0.066 0.043 -0.109 -10.007 4.115 0.069
N34 #34 C29 #29 3.760 -0.035 0.214 -0.249 -8.893 4.115 0.069
N34 #34 C33 #33 3.758 -0.035 0.216 -0.250 -8.898 4.115 0.069
O35 #35 C29 #29 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064
O35 #35 C30 #30 2.741 2.530 3.901 -1.371 6.960 3.955 0.064
O35 #35 C32 #32 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
O36 #36 C30 #30 3.586 -0.025 0.219 -0.244 5.343 3.955 0.064
O36 #36 C32 #32 2.744 2.508 3.871 -1.364 6.954 3.955 0.064
O36 #36 C33 #33 4.139 -0.060 0.036 -0.095 6.183 3.955 0.064
H1 #37 N1 #1 3.108 0.016 0.160 -0.145 0.000 3.563 0.030
H1 #37 C2 #2 3.055 0.130 0.330 -0.200 0.000 3.793 0.025
H1 #37 C6 #6 2.747 0.590 0.986 -0.395 0.000 3.793 0.025
H1 #37 C7 #7 3.417 -0.022 0.060 -0.082 0.000 3.633 0.027
H1 #37 C8 #8 3.350 0.004 0.115 -0.110 0.000 3.793 0.025
H1 #37 S9 #9 3.176 0.149 0.474 -0.325 0.000 3.841 0.047
H1 #37 O16 #16 2.969 -0.013 0.125 -0.138 0.000 3.280 0.036
H1 #37 C18 #18 3.582 -0.028 0.030 -0.058 0.000 3.599 0.028
H1 #37 O19 #19 2.987 -0.008 0.134 -0.142 0.000 3.325 0.035
H2 #38 N1 #1 3.191 -0.005 0.117 -0.122 0.000 3.563 0.030
H2 #38 C2 #2 3.113 0.090 0.267 -0.177 0.000 3.793 0.025
H2 #38 C6 #6 3.459 -0.012 0.078 -0.090 0.000 3.793 0.025
H2 #38 S9 #9 3.137 0.193 0.546 -0.353 0.000 3.841 0.047
H2 #38 C10 #10 3.702 -0.024 0.033 -0.058 0.000 3.793 0.025
H2 #38 C11 #11 3.444 -0.010 0.082 -0.092 0.000 3.793 0.025
H2 #38 O16 #16 2.908 0.003 0.161 -0.158 0.000 3.280 0.036
H2 #38 O19 #19 3.258 -0.035 0.046 -0.081 0.000 3.325 0.035
H2 #38 C22 #22 3.579 -0.028 0.030 -0.058 0.000 3.599 0.028
H3 #39 C2 #2 3.052 0.132 0.333 -0.202 0.000 3.793 0.025
H3 #39 C3 #3 3.095 0.102 0.286 -0.184 0.000 3.793 0.025
H3 #39 C7 #7 2.860 0.213 0.472 -0.259 0.000 3.633 0.027
H3 #39 C8 #8 3.147 0.072 0.237 -0.166 0.000 3.793 0.025
H3 #39 C18 #18 3.515 -0.028 0.038 -0.066 0.000 3.599 0.028
H3 #39 O19 #19 2.839 0.048 0.245 -0.197 0.000 3.325 0.035
H3 #39 C20 #20 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027
H3 #39 H1 #37 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022
H3 #39 H2 #38 2.350 0.155 0.352 -0.197 0.000 2.970 0.022
H4 #40 C2 #2 3.760 -0.025 0.027 -0.052 1.613 3.793 0.025
H4 #40 C3 #3 3.431 -0.009 0.086 -0.094 -0.882 3.793 0.025
H4 #40 N12 #12 2.649 0.519 0.924 -0.405 -7.461 3.563 0.030
H4 #40 O16 #16 3.558 -0.030 0.013 -0.042 -5.177 3.280 0.036
H4 #40 C24 #24 3.518 -0.026 0.041 -0.068 9.852 3.633 0.027
H4 #40 O25 #25 2.862 0.019 0.195 -0.176 -9.751 3.280 0.036
H5 #41 C3 #3 3.201 0.047 0.195 -0.148 -1.259 3.793 0.025
H5 #41 C4 #4 3.425 -0.025 0.053 -0.078 1.981 3.599 0.028
H5 #41 S9 #9 2.869 0.779 1.405 -0.626 4.966 3.841 0.047
H5 #41 C13 #13 2.608 0.732 1.199 -0.467 7.996 3.633 0.027
H5 #41 O14 #14 2.509 0.431 0.842 -0.411 -11.095 3.280 0.036
H5 #41 O16 #16 2.669 0.158 0.434 -0.276 -9.160 3.280 0.036
H5 #41 H2 #38 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022
H5 #41 H4 #40 3.092 -0.020 0.013 -0.033 1.784 2.970 0.022
H6 #42 C10 #10 2.591 0.398 0.764 -0.366 -3.280 3.403 0.031
H6 #42 C15 #15 2.518 0.367 0.731 -0.364 2.189 3.276 0.033
H6 #42 H4 #40 2.424 0.015 0.121 -0.106 7.449 2.792 0.021
H7 #43 C11 #11 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025
H7 #43 N12 #12 2.514 0.963 1.528 -0.565 0.000 3.563 0.030
H7 #43 O14 #14 3.260 -0.036 0.039 -0.075 0.000 3.280 0.036
H7 #43 H6 #42 2.200 0.162 0.360 -0.198 0.000 2.792 0.021
H8 #44 N12 #12 2.981 0.071 0.260 -0.189 0.000 3.563 0.030
H8 #44 O14 #14 2.845 0.026 0.209 -0.183 0.000 3.280 0.036
H9 #45 N12 #12 3.255 -0.015 0.092 -0.107 0.000 3.563 0.030
H9 #45 O14 #14 2.609 0.238 0.557 -0.320 0.000 3.280 0.036
H10 #46 C6 #6 3.220 0.040 0.182 -0.142 0.000 3.793 0.025
H10 #46 C18 #18 2.765 0.314 0.624 -0.310 0.000 3.599 0.028
H11 #47 C6 #6 2.660 0.850 1.335 -0.485 0.000 3.793 0.025
H11 #47 C7 #7 2.813 0.274 0.563 -0.288 0.000 3.633 0.027
H11 #47 C18 #18 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H11 #47 O23 #23 2.582 0.281 0.623 -0.342 0.000 3.280 0.036
H12 #48 C6 #6 3.209 0.044 0.190 -0.146 0.000 3.793 0.025
H12 #48 C18 #18 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H13 #49 C6 #6 3.215 0.042 0.186 -0.144 0.000 3.793 0.025
H13 #49 C17 #17 2.778 0.294 0.595 -0.301 0.000 3.599 0.028
H13 #49 C20 #20 2.611 0.723 1.187 -0.464 0.000 3.633 0.027
H13 #49 O21 #21 2.622 0.218 0.527 -0.309 0.000 3.280 0.036
H13 #49 H10 #46 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H14 #50 C6 #6 3.241 0.032 0.169 -0.137 0.000 3.793 0.025
H14 #50 C17 #17 2.739 0.359 0.689 -0.329 0.000 3.599 0.028
H14 #50 C20 #20 2.601 0.756 1.232 -0.476 0.000 3.633 0.027
H14 #50 O21 #21 2.618 0.223 0.535 -0.312 0.000 3.280 0.036
H14 #50 H10 #46 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H14 #50 H12 #48 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
H15 #51 O19 #19 2.613 0.282 0.619 -0.337 0.000 3.325 0.035
H15 #51 O21 #21 3.110 -0.032 0.071 -0.102 0.000 3.280 0.036
H16 #52 O19 #19 3.279 -0.035 0.042 -0.077 0.000 3.325 0.035
H16 #52 O21 #21 2.556 0.329 0.693 -0.364 0.000 3.280 0.036
H17 #53 C4 #4 3.625 -0.028 0.026 -0.054 0.000 3.599 0.028
H17 #53 O19 #19 2.625 0.261 0.588 -0.327 0.000 3.325 0.035
H17 #53 O21 #21 3.101 -0.031 0.074 -0.104 0.000 3.280 0.036
H17 #53 H2 #38 2.971 -0.022 0.021 -0.043 0.000 2.970 0.022
H18 #54 C24 #24 3.235 -0.001 0.116 -0.117 0.000 3.633 0.027
H18 #54 C29 #29 3.218 0.040 0.184 -0.143 0.000 3.793 0.025
H18 #54 C33 #33 2.822 0.425 0.759 -0.333 0.000 3.793 0.025
H19 #55 C2 #2 3.980 -0.023 0.013 -0.036 0.000 3.793 0.025
H19 #55 C24 #24 2.548 0.952 1.494 -0.543 0.000 3.633 0.027
H19 #55 O25 #25 2.455 0.580 1.052 -0.472 0.000 3.280 0.036
H19 #55 C29 #29 2.645 0.907 1.411 -0.504 0.000 3.793 0.025
H19 #55 C30 #30 4.040 -0.022 0.011 -0.033 0.000 3.793 0.025
H19 #55 C33 #33 3.449 -0.011 0.081 -0.091 0.000 3.793 0.025
H20 #56 C28 #28 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025
H20 #56 C29 #29 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H20 #56 C30 #30 3.426 -0.008 0.088 -0.095 -1.612 3.793 0.025
H20 #56 N34 #34 2.719 0.500 0.884 -0.384 12.236 3.667 0.028
H20 #56 O36 #36 2.465 0.732 1.251 -0.519 -10.300 3.368 0.034
H21 #57 C7 #7 3.726 -0.027 0.020 -0.046 9.246 3.633 0.027
H21 #57 O23 #23 2.727 0.101 0.341 -0.240 -10.224 3.280 0.036
H21 #57 C24 #24 3.829 -0.025 0.014 -0.039 9.061 3.633 0.027
H21 #57 O26 #26 2.828 0.054 0.256 -0.202 -7.443 3.325 0.035
H21 #57 C27 #27 2.736 0.364 0.696 -0.332 5.679 3.599 0.028
H21 #57 C29 #29 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H21 #57 C30 #30 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H21 #57 C31 #31 3.399 -0.004 0.096 -0.100 1.441 3.793 0.025
H21 #57 H18 #54 2.789 -0.017 0.048 -0.065 0.000 2.970 0.022
H21 #57 H20 #56 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H22 #58 C24 #24 3.914 -0.023 0.010 -0.034 8.867 3.633 0.027
H22 #58 O25 #25 3.332 -0.036 0.030 -0.065 -8.396 3.280 0.036
H22 #58 C27 #27 2.743 0.351 0.677 -0.326 5.664 3.599 0.028
H22 #58 C31 #31 3.400 -0.004 0.096 -0.100 1.440 3.793 0.025
H22 #58 C32 #32 3.890 -0.024 0.018 -0.042 -1.896 3.793 0.025
H22 #58 C33 #33 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H22 #58 H19 #55 2.398 0.109 0.282 -0.173 0.000 2.970 0.022
H23 #59 C28 #28 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025
H23 #59 C32 #32 3.424 -0.008 0.088 -0.096 -1.613 3.793 0.025
H23 #59 C33 #33 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H23 #59 N34 #34 2.716 0.508 0.896 -0.387 12.252 3.667 0.028
H23 #59 O35 #35 2.457 0.759 1.289 -0.530 -10.331 3.368 0.034
H23 #59 H22 #58 2.457 0.067 0.215 -0.148 2.236 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG 981051406
New Structure Name/Conformational Index: BEWKUJ04
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NM
N2 #5 NC=C N3 #6 NPD+ C1 #7 CB C2 #8 CB
C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB
C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB
C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HNCC H6 #23 HNCC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HPD+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 62
N2 #5 40 N3 #6 58 C1 #7 37 C2 #8 37
C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37
C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37
C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 28 H6 #23 28 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 -1.000
N2 #5 0.000 N3 #6 1.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.849 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.288
N2 #5 -0.900 N3 #6 -0.179 C1 #7 -0.009 C2 #8 -0.150
C3 #9 -0.150 C4 #10 0.100 C5 #11 -0.150 C6 #12 -0.150
C7 #13 0.109 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150
C11 #17 0.211 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150
H4 #21 0.150 H5 #22 0.400 H6 #23 0.400 H7 #24 0.150
H8 #25 0.150 H9 #26 0.150 H10 #27 0.150 H11 #28 0.457
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -4.78794
Bond Stretching 3.47830
Angle Bending 9.97904
Out-of-Plane Bending 0.77662
Stretch-Bend -0.85376
Bond Torsion
Rotatable Bonds 4.07029
Ring Bonds 0.58588
Total Torsion 4.65617
Nonbonded
vdW Repulsion 69.65326
vdW Attraction -32.61809
Net vdW 37.03518
Electrostatic -59.85947
RMS gradient = 4.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.457 1.450 0.007 0.034 10.748
S1 #1 O2 #3 18 32 0 1.469 1.450 0.019 0.267 10.748
S1 #1 N1 #4 18 62 0 1.597 1.570 0.027 0.274 5.510
S1 #1 C1 #7 18 37 0 1.796 1.770 0.026 0.155 3.281
N1 #4 C7 #13 62 37 0 1.353 1.335 0.018 0.157 7.137
N2 #5 C4 #10 40 37 0 1.401 1.398 0.003 0.003 6.168
N2 #5 H5 #22 40 28 0 1.015 1.018 -0.003 0.005 6.576
N2 #5 H6 #23 40 28 0 1.015 1.018 -0.003 0.006 6.576
N3 #6 C7 #13 58 37 0 1.355 1.326 0.029 0.429 7.432
N3 #6 C11 #17 58 37 0 1.335 1.326 0.009 0.046 7.432
N3 #6 H11 #28 58 36 0 1.036 1.019 0.017 0.130 6.610
C1 #7 C2 #8 37 37 0 1.394 1.374 0.020 0.154 5.573
C1 #7 C6 #12 37 37 0 1.394 1.374 0.020 0.155 5.573
C2 #8 C3 #9 37 37 0 1.397 1.374 0.023 0.205 5.573
C2 #8 H1 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #9 C4 #10 37 37 0 1.399 1.374 0.025 0.243 5.573
C3 #9 H2 #19 37 5 0 1.086 1.084 0.002 0.002 5.306
C4 #10 C5 #11 37 37 0 1.399 1.374 0.025 0.247 5.573
C5 #11 C6 #12 37 37 0 1.397 1.374 0.023 0.211 5.573
C5 #11 H3 #20 37 5 0 1.086 1.084 0.002 0.002 5.306
C6 #12 H4 #21 37 5 0 1.086 1.084 0.002 0.001 5.306
C7 #13 C8 #14 37 37 0 1.408 1.374 0.034 0.426 5.573
C8 #14 C9 #15 37 37 0 1.395 1.374 0.021 0.171 5.573
C8 #14 H7 #24 37 5 0 1.089 1.084 0.005 0.011 5.306
C9 #15 C10 #16 37 37 0 1.389 1.374 0.015 0.083 5.573
C9 #15 H10 #27 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #16 C11 #17 37 37 0 1.386 1.374 0.012 0.053 5.573
C10 #16 H9 #26 37 5 0 1.086 1.084 0.002 0.001 5.306
C11 #17 H8 #25 37 5 0 1.083 1.084 -0.001 0.001 5.306
TOTAL BOND STRAIN ENERGY = 3.4783
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 113.604 120.924 -7.320 1.937 1.569
O1 S1 #1 N1 32 18 62 0 114.472 121.426 -6.954 1.474 1.326
O1 S1 #1 C1 32 18 37 0 104.017 105.280 -1.263 0.053 1.497
O2 S1 #1 N1 32 18 62 0 112.316 121.426 -9.110 2.566 1.326
O2 S1 #1 C1 32 18 37 0 104.212 105.280 -1.068 0.038 1.497
N1 S1 #1 C1 62 18 37 0 107.066 110.665 -3.599 0.343 1.178
S1 N1 #4 C7 18 62 37 0 116.934 114.618 2.316 0.142 1.229
C4 N2 #5 H5 37 40 28 0 113.644 110.288 3.356 0.160 0.662
C4 N2 #5 H6 37 40 28 0 113.764 110.288 3.476 0.171 0.662
H5 N2 #5 H6 28 40 28 0 112.563 109.160 3.403 0.139 0.560
C7 N3 #6 C11 37 58 37 0 124.605 122.710 1.895 0.077 0.996
C7 N3 #6 H11 37 58 36 0 115.682 118.713 -3.031 0.134 0.650
C11 N3 #6 H11 37 58 36 0 119.710 118.713 0.997 0.014 0.650
S1 C1 #7 C2 18 37 37 0 119.424 113.991 5.433 0.641 1.029
S1 C1 #7 C6 18 37 37 0 119.775 113.991 5.784 0.724 1.029
C2 C1 #7 C6 37 37 37 0 120.767 119.977 0.790 0.009 0.669
C1 C2 #8 C3 37 37 37 0 119.340 119.977 -0.637 0.006 0.669
C1 C2 #8 H1 37 37 5 0 120.502 120.571 -0.069 0.000 0.563
C3 C2 #8 H1 37 37 5 0 120.146 120.571 -0.425 0.002 0.563
C2 C3 #9 C4 37 37 37 0 120.753 119.977 0.776 0.009 0.669
C2 C3 #9 H2 37 37 5 0 118.906 120.571 -1.665 0.035 0.563
C4 C3 #9 H2 37 37 5 0 120.341 120.571 -0.230 0.001 0.563
N2 C4 #10 C3 40 37 37 0 120.151 121.633 -1.482 0.051 1.045
N2 C4 #10 C5 40 37 37 0 120.144 121.633 -1.489 0.051 1.045
C3 C4 #10 C5 37 37 37 0 118.849 119.977 -1.128 0.019 0.669
C4 C5 #11 C6 37 37 37 0 120.784 119.977 0.807 0.009 0.669
C4 C5 #11 H3 37 37 5 0 120.209 120.571 -0.362 0.002 0.563
C6 C5 #11 H3 37 37 5 0 119.006 120.571 -1.565 0.031 0.563
C1 C6 #12 C5 37 37 37 0 119.286 119.977 -0.691 0.007 0.669
C1 C6 #12 H4 37 37 5 0 120.728 120.571 0.157 0.000 0.563
C5 C6 #12 H4 37 37 5 0 119.975 120.571 -0.596 0.004 0.563
N1 C7 #13 N3 62 37 58 0 123.287 125.987 -2.700 0.165 1.016
N1 C7 #13 C8 62 37 37 0 120.373 124.384 -4.011 0.341 0.941
N3 C7 #13 C8 58 37 37 0 116.332 120.052 -3.720 0.316 1.014
C7 C8 #14 C9 37 37 37 0 120.701 119.977 0.724 0.008 0.669
C7 C8 #14 H7 37 37 5 0 119.824 120.571 -0.747 0.007 0.563
C9 C8 #14 H7 37 37 5 0 119.472 120.571 -1.099 0.015 0.563
C8 C9 #15 C10 37 37 37 0 119.632 119.977 -0.345 0.002 0.669
C8 C9 #15 H10 37 37 5 0 119.880 120.571 -0.691 0.006 0.563
C10 C9 #15 H10 37 37 5 0 120.488 120.571 -0.083 0.000 0.563
C9 C10 #16 C11 37 37 37 0 118.658 119.977 -1.319 0.026 0.669
C9 C10 #16 H9 37 37 5 0 120.682 120.571 0.111 0.000 0.563
C11 C10 #16 H9 37 37 5 0 120.660 120.571 0.089 0.000 0.563
N3 C11 #17 C10 58 37 37 0 120.062 120.052 0.010 0.000 1.014
N3 C11 #17 H8 58 37 5 0 116.185 113.316 2.869 0.124 0.699
C10 C11 #17 H8 37 37 5 0 123.753 120.571 3.182 0.122 0.563
TOTAL ANGLE STRAIN ENERGY = 9.9790
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 113.604 -7.320 0.007 -0.050 0.404
O2 S1 #1 O1 32 18 32 0 113.604 -7.320 0.019 -0.141 0.404
O1 S1 #1 N1 32 18 62 0 114.472 -6.954 0.007 -0.035 0.300
N1 S1 #1 O1 62 18 32 0 114.472 -6.954 0.027 -0.142 0.300
O1 S1 #1 C1 32 18 37 0 104.017 -1.263 0.007 -0.006 0.300
C1 S1 #1 O1 37 18 32 0 104.017 -1.263 0.026 -0.025 0.300
O2 S1 #1 N1 32 18 62 0 112.316 -9.110 0.019 -0.130 0.300
N1 S1 #1 O2 62 18 32 0 112.316 -9.110 0.027 -0.185 0.300
O2 S1 #1 C1 32 18 37 0 104.212 -1.068 0.019 -0.015 0.300
C1 S1 #1 O2 37 18 32 0 104.212 -1.068 0.026 -0.021 0.300
N1 S1 #1 C1 62 18 37 0 107.066 -3.599 0.027 -0.073 0.300
C1 S1 #1 N1 37 18 62 0 107.066 -3.599 0.026 -0.071 0.300
S1 N1 #4 C7 18 62 37 0 116.934 2.316 0.027 0.079 0.500
C7 N1 #4 S1 37 62 18 0 116.934 2.316 0.018 0.031 0.300
C4 N2 #5 H5 37 40 28 0 113.644 3.356 0.003 0.010 0.423
H5 N2 #5 C4 28 40 37 0 113.644 3.356 -0.003 -0.005 0.186
C4 N2 #5 H6 37 40 28 0 113.764 3.476 0.003 0.010 0.423
H6 N2 #5 C4 28 40 37 0 113.764 3.476 -0.003 -0.006 0.186
H5 N2 #5 H6 28 40 28 0 112.563 3.403 -0.003 -0.003 0.094
H6 N2 #5 H5 28 40 28 0 112.563 3.403 -0.003 -0.003 0.094
C7 N3 #6 C11 37 58 37 0 124.605 1.895 0.029 0.042 0.300
C11 N3 #6 C7 37 58 37 0 124.605 1.895 0.009 0.013 0.300
C7 N3 #6 H11 37 58 36 0 115.682 -3.031 0.029 -0.067 0.300
H11 N3 #6 C7 36 58 37 0 115.682 -3.031 0.017 -0.013 0.100
C11 N3 #6 H11 37 58 36 0 119.710 0.997 0.009 0.007 0.300
H11 N3 #6 C11 36 58 37 0 119.710 0.997 0.017 0.004 0.100
S1 C1 #7 C2 18 37 37 0 119.424 5.433 0.026 0.179 0.500
C2 C1 #7 S1 37 37 18 0 119.424 5.433 0.020 0.082 0.300
S1 C1 #7 C6 18 37 37 0 119.775 5.784 0.026 0.191 0.500
C6 C1 #7 S1 37 37 18 0 119.775 5.784 0.020 0.087 0.300
C2 C1 #7 C6 37 37 37 0 120.767 0.790 0.020 -0.016 -0.411
C6 C1 #7 C2 37 37 37 0 120.767 0.790 0.020 -0.016 -0.411
C1 C2 #8 C3 37 37 37 0 119.340 -0.637 0.020 0.013 -0.411
C3 C2 #8 C1 37 37 37 0 119.340 -0.637 0.023 0.015 -0.411
C1 C2 #8 H1 37 37 5 0 120.502 -0.069 0.020 -0.001 0.250
H1 C2 #8 C1 5 37 37 0 120.502 -0.069 0.003 0.000 0.279
C3 C2 #8 H1 37 37 5 0 120.146 -0.425 0.023 -0.006 0.250
H1 C2 #8 C3 5 37 37 0 120.146 -0.425 0.003 -0.001 0.279
C2 C3 #9 C4 37 37 37 0 120.753 0.776 0.023 -0.019 -0.411
C4 C3 #9 C2 37 37 37 0 120.753 0.776 0.025 -0.020 -0.411
C2 C3 #9 H2 37 37 5 0 118.906 -1.665 0.023 -0.024 0.250
H2 C3 #9 C2 5 37 37 0 118.906 -1.665 0.002 -0.003 0.279
C4 C3 #9 H2 37 37 5 0 120.341 -0.230 0.025 -0.004 0.250
H2 C3 #9 C4 5 37 37 0 120.341 -0.230 0.002 0.000 0.279
N2 C4 #10 C3 40 37 37 0 120.151 -1.482 0.003 -0.009 0.901
C3 C4 #10 N2 37 37 40 0 120.151 -1.482 0.025 -0.040 0.429
N2 C4 #10 C5 40 37 37 0 120.144 -1.489 0.003 -0.009 0.901
C5 C4 #10 N2 37 37 40 0 120.144 -1.489 0.025 -0.041 0.429
C3 C4 #10 C5 37 37 37 0 118.849 -1.128 0.025 0.029 -0.411
C5 C4 #10 C3 37 37 37 0 118.849 -1.128 0.025 0.030 -0.411
C4 C5 #11 C6 37 37 37 0 120.784 0.807 0.025 -0.021 -0.411
C6 C5 #11 C4 37 37 37 0 120.784 0.807 0.023 -0.020 -0.411
C4 C5 #11 H3 37 37 5 0 120.209 -0.362 0.025 -0.006 0.250
H3 C5 #11 C4 5 37 37 0 120.209 -0.362 0.002 -0.001 0.279
C6 C5 #11 H3 37 37 5 0 119.006 -1.565 0.023 -0.023 0.250
H3 C5 #11 C6 5 37 37 0 119.006 -1.565 0.002 -0.003 0.279
C1 C6 #12 C5 37 37 37 0 119.286 -0.691 0.020 0.014 -0.411
C5 C6 #12 C1 37 37 37 0 119.286 -0.691 0.023 0.017 -0.411
C1 C6 #12 H4 37 37 5 0 120.728 0.157 0.020 0.002 0.250
H4 C6 #12 C1 5 37 37 0 120.728 0.157 0.002 0.000 0.279
C5 C6 #12 H4 37 37 5 0 119.975 -0.596 0.023 -0.009 0.250
H4 C6 #12 C5 5 37 37 0 119.975 -0.596 0.002 -0.001 0.279
N1 C7 #13 N3 62 37 58 0 123.287 -2.700 0.018 -0.036 0.300
N3 C7 #13 N1 58 37 62 0 123.287 -2.700 0.029 -0.059 0.300
N1 C7 #13 C8 62 37 37 0 120.373 -4.011 0.018 -0.054 0.300
C8 C7 #13 N1 37 37 62 0 120.373 -4.011 0.034 -0.102 0.300
N3 C7 #13 C8 58 37 37 0 116.332 -3.720 0.029 -0.082 0.300
C8 C7 #13 N3 37 37 58 0 116.332 -3.720 0.034 -0.094 0.300
C7 C8 #14 C9 37 37 37 0 120.701 0.724 0.034 -0.025 -0.411
C9 C8 #14 C7 37 37 37 0 120.701 0.724 0.021 -0.016 -0.411
C7 C8 #14 H7 37 37 5 0 119.824 -0.747 0.034 -0.016 0.250
H7 C8 #14 C7 5 37 37 0 119.824 -0.747 0.005 -0.003 0.279
C9 C8 #14 H7 37 37 5 0 119.472 -1.099 0.021 -0.015 0.250
H7 C8 #14 C9 5 37 37 0 119.472 -1.099 0.005 -0.004 0.279
C8 C9 #15 C10 37 37 37 0 119.632 -0.345 0.021 0.008 -0.411
C10 C9 #15 C8 37 37 37 0 119.632 -0.345 0.015 0.005 -0.411
C8 C9 #15 H10 37 37 5 0 119.880 -0.691 0.021 -0.009 0.250
H10 C9 #15 C8 5 37 37 0 119.880 -0.691 0.004 -0.002 0.279
C10 C9 #15 H10 37 37 5 0 120.488 -0.083 0.015 -0.001 0.250
H10 C9 #15 C10 5 37 37 0 120.488 -0.083 0.004 0.000 0.279
C9 C10 #16 C11 37 37 37 0 118.658 -1.319 0.015 0.020 -0.411
C11 C10 #16 C9 37 37 37 0 118.658 -1.319 0.012 0.016 -0.411
C9 C10 #16 H9 37 37 5 0 120.682 0.111 0.015 0.001 0.250
H9 C10 #16 C9 5 37 37 0 120.682 0.111 0.002 0.000 0.279
C11 C10 #16 H9 37 37 5 0 120.660 0.089 0.012 0.001 0.250
H9 C10 #16 C11 5 37 37 0 120.660 0.089 0.002 0.000 0.279
N3 C11 #17 C10 58 37 37 0 120.062 0.010 0.009 0.000 0.300
C10 C11 #17 N3 37 37 58 0 120.062 0.010 0.012 0.000 0.300
N3 C11 #17 H8 58 37 5 0 116.185 2.869 0.009 0.020 0.300
H8 C11 #17 N3 5 37 58 0 116.185 2.869 -0.001 -0.001 0.100
C10 C11 #17 H8 37 37 5 0 123.753 3.182 0.012 0.023 0.250
H8 C11 #17 C10 5 37 37 0 123.753 3.182 -0.001 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.8538
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N2 H5 H6 #23 37 40 28 28 -44.041 0.170 0.004
C4 N2 H6 H5 #22 37 40 28 28 44.092 0.170 0.004
H5 N2 H6 C4 #10 28 40 28 37 -43.599 0.167 0.004
C7 N3 C11 H11 #28 37 58 37 36 0.502 0.000 0.025
C7 N3 H11 C11 #17 37 58 36 37 -0.459 0.000 0.025
C11 N3 H11 C7 #13 37 58 36 37 0.476 0.000 0.025
S1 C1 C2 C6 #12 18 37 37 37 1.814 0.003 0.035
S1 C1 C6 C2 #8 18 37 37 37 -1.821 0.003 0.035
C2 C1 C6 S1 #1 37 37 37 18 1.839 0.003 0.035
C1 C2 C3 H1 #18 37 37 37 5 -1.078 0.000 0.015
C1 C2 H1 C3 #9 37 37 5 37 1.091 0.000 0.015
C3 C2 H1 C1 #7 37 37 5 37 -1.087 0.000 0.015
C2 C3 C4 H2 #19 37 37 37 5 -0.219 0.000 0.015
C2 C3 H2 C4 #10 37 37 5 37 0.215 0.000 0.015
C4 C3 H2 C2 #8 37 37 5 37 -0.218 0.000 0.015
N2 C4 C3 C5 #11 40 37 37 37 -9.253 0.086 0.046
N2 C4 C5 C3 #9 40 37 37 37 9.253 0.086 0.046
C3 C4 C5 N2 #5 37 37 37 40 -9.134 0.084 0.046
C4 C5 C6 H3 #20 37 37 37 5 -0.279 0.000 0.015
C4 C5 H3 C6 #12 37 37 5 37 0.278 0.000 0.015
C6 C5 H3 C4 #10 37 37 5 37 -0.274 0.000 0.015
C1 C6 C5 H4 #21 37 37 37 5 1.014 0.000 0.015
C1 C6 H4 C5 #11 37 37 5 37 -1.028 0.000 0.015
C5 C6 H4 C1 #7 37 37 5 37 1.020 0.000 0.015
N1 C7 N3 C8 #14 62 37 58 37 -0.923 0.001 0.035
N1 C7 C8 N3 #6 62 37 37 58 0.894 0.001 0.035
N3 C7 C8 N1 #4 58 37 37 62 -0.861 0.001 0.035
C7 C8 C9 H7 #24 37 37 37 5 0.511 0.000 0.015
C7 C8 H7 C9 #15 37 37 5 37 -0.507 0.000 0.015
C9 C8 H7 C7 #13 37 37 5 37 0.505 0.000 0.015
C8 C9 C10 H10 #27 37 37 37 5 0.213 0.000 0.015
C8 C9 H10 C10 #16 37 37 5 37 -0.214 0.000 0.015
C10 C9 H10 C8 #14 37 37 5 37 0.215 0.000 0.015
C9 C10 C11 H9 #26 37 37 37 5 -0.076 0.000 0.015
C9 C10 H9 C11 #17 37 37 5 37 0.078 0.000 0.015
C11 C10 H9 C9 #15 37 37 5 37 -0.078 0.000 0.015
N3 C11 C10 H8 #25 58 37 37 5 0.165 0.000 0.035
N3 C11 H8 C10 #16 58 37 5 37 -0.159 0.000 0.035
C10 C11 H8 N3 #6 37 37 5 58 0.171 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7766
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #4 C7 #13 N3 18 62 37 58 0 15.402 0.254 0.000 3.600 0.000
S1 N1 #4 C7 #13 C8 18 62 37 37 0 -165.668 0.221 0.000 3.600 0.000
S1 C1 #7 C2 #8 C3 18 37 37 37 0 -179.594 0.000 0.000 7.000 0.000
S1 C1 #7 C2 #8 H1 18 37 37 5 0 -0.845 0.002 0.000 7.000 0.000
S1 C1 #7 C6 #12 C5 18 37 37 37 0 179.644 0.000 0.000 7.000 0.000
S1 C1 #7 C6 #12 H4 18 37 37 5 0 0.823 0.001 0.000 7.000 0.000
O1 S1 #1 N1 #4 C7 32 18 62 37 0 95.331 0.319 0.000 0.000 0.500
O1 S1 #1 C1 #7 C2 32 18 37 37 0 30.489 -0.707 -0.173 -0.965 -0.610
O1 S1 #1 C1 #7 C6 32 18 37 37 0 -147.420 -0.639 -0.173 -0.965 -0.610
O2 S1 #1 N1 #4 C7 32 18 62 37 0 -36.150 0.171 0.000 0.000 0.500
O2 S1 #1 C1 #7 C2 32 18 37 37 0 149.762 -0.565 -0.173 -0.965 -0.610
O2 S1 #1 C1 #7 C6 32 18 37 37 0 -28.148 -0.712 -0.173 -0.965 -0.610
N1 S1 #1 C1 #7 C2 62 18 37 37 0 -91.062 -1.358 0.000 -1.200 -0.300
N1 S1 #1 C1 #7 C6 62 18 37 37 0 91.028 -1.358 0.000 -1.200 -0.300
N1 C7 #13 N3 #6 C11 62 37 58 37 0 -179.774 0.000 0.000 6.000 0.000
N1 C7 #13 N3 #6 H11 62 37 58 36 0 0.784 0.001 0.000 6.000 0.000
N1 C7 #13 C8 #14 C9 62 37 37 37 0 -179.985 0.000 0.000 7.000 0.000
N1 C7 #13 C8 #14 H7 62 37 37 5 0 0.604 0.001 0.000 7.000 0.000
N2 C4 #10 C3 #9 C2 40 37 37 37 0 174.555 0.063 0.000 7.000 0.000
N2 C4 #10 C3 #9 H2 40 37 37 5 0 -5.191 0.057 0.000 7.000 0.000
N2 C4 #10 C5 #11 C6 40 37 37 37 0 -174.498 0.064 0.000 7.000 0.000
N2 C4 #10 C5 #11 H3 40 37 37 5 0 5.179 0.057 0.000 7.000 0.000
N3 C7 #13 C8 #14 C9 58 37 37 37 0 -0.983 0.002 0.000 7.000 0.000
N3 C7 #13 C8 #14 H7 58 37 37 5 0 179.606 0.000 0.000 7.000 0.000
N3 C11 #17 C10 #16 C9 58 37 37 37 0 -0.099 0.000 0.000 7.000 0.000
N3 C11 #17 C10 #16 H9 58 37 37 5 0 179.990 0.000 0.000 7.000 0.000
C1 S1 #1 N1 #4 C7 37 18 62 37 0 -149.955 0.251 0.000 0.000 0.500
C1 C2 #8 C3 #9 C4 37 37 37 37 0 -1.796 0.007 0.000 7.000 0.000
C1 C2 #8 C3 #9 H2 37 37 37 5 0 177.954 0.009 0.000 7.000 0.000
C1 C6 #12 C5 #11 C4 37 37 37 37 0 1.679 0.006 0.000 7.000 0.000
C1 C6 #12 C5 #11 H3 37 37 37 5 0 -178.002 0.009 0.000 7.000 0.000
C2 C1 #7 C6 #12 C5 37 37 37 37 0 1.763 0.007 0.000 7.000 0.000
C2 C1 #7 C6 #12 H4 37 37 37 5 0 -177.058 0.018 0.000 7.000 0.000
C2 C3 #9 C4 #10 C5 37 37 37 37 0 5.134 0.056 0.000 7.000 0.000
C3 C2 #8 C1 #7 C6 37 37 37 37 0 -1.705 0.006 0.000 7.000 0.000
C3 C4 #10 N2 #5 H5 37 37 40 28 0 29.740 3.015 0.715 2.628 3.355
C3 C4 #10 N2 #5 H6 37 37 40 28 0 160.313 1.134 0.715 2.628 3.355
C3 C4 #10 C5 #11 C6 37 37 37 37 0 -5.076 0.055 0.000 7.000 0.000
C3 C4 #10 C5 #11 H3 37 37 37 5 0 174.601 0.062 0.000 7.000 0.000
C4 C3 #9 C2 #8 H1 37 37 37 5 0 179.451 0.001 0.000 7.000 0.000
C4 C5 #11 C6 #12 H4 37 37 37 5 0 -179.491 0.001 0.000 7.000 0.000
C5 C4 #10 N2 #5 H5 37 37 40 28 0 -160.977 1.064 0.715 2.628 3.355
C5 C4 #10 N2 #5 H6 37 37 40 28 0 -30.404 2.981 0.715 2.628 3.355
C5 C4 #10 C3 #9 H2 37 37 37 5 0 -174.613 0.062 0.000 7.000 0.000
C6 C1 #7 C2 #8 H1 37 37 37 5 0 177.044 0.019 0.000 7.000 0.000
C7 N3 #6 C11 #17 C10 37 58 37 37 0 -0.736 0.001 0.000 6.000 0.000
C7 N3 #6 C11 #17 H8 37 58 37 5 0 179.447 0.001 0.000 6.000 0.000
C7 C8 #14 C9 #15 C10 37 37 37 37 0 0.243 0.000 0.000 7.000 0.000
C7 C8 #14 C9 #15 H10 37 37 37 5 0 -179.511 0.001 0.000 7.000 0.000
C8 C7 #13 N3 #6 C11 37 37 58 37 0 1.256 0.003 0.000 6.000 0.000
C8 C7 #13 N3 #6 H11 37 37 58 36 0 -178.187 0.006 0.000 6.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.313 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H9 37 37 37 5 0 -179.776 0.000 0.000 7.000 0.000
C9 C10 #16 C11 #17 H8 37 37 37 5 0 179.703 0.000 0.000 7.000 0.000
C10 C9 #15 C8 #14 H7 37 37 37 5 0 179.656 0.000 0.000 7.000 0.000
C10 C11 #17 N3 #6 H11 37 37 58 36 0 178.686 0.003 0.000 6.000 0.000
C11 C10 #16 C9 #15 H10 37 37 37 5 0 -179.935 0.000 0.000 7.000 0.000
H1 C2 #8 C3 #9 H2 5 37 37 5 0 -0.799 0.001 0.000 7.000 0.000
H3 C5 #11 C6 #12 H4 5 37 37 5 0 0.828 0.001 0.000 7.000 0.000
H7 C8 #14 C9 #15 H10 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000
H8 C11 #17 N3 #6 H11 5 37 58 36 0 -1.131 0.002 0.000 6.000 0.000
H8 C11 #17 C10 #16 H9 5 37 37 5 0 -0.209 0.000 0.000 7.000 0.000
H9 C10 #16 C9 #15 H10 5 37 37 5 0 -0.023 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.6562
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-18.754 37.035 69.653 -32.618 -59.859 4.070
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #6 S1 #1 2.855 2.444 4.313 -1.869 -13.029 3.853 0.134
N3 #6 O1 #2 3.681 -0.074 0.066 -0.140 10.356 3.650 0.074
N3 #6 O2 #3 2.529 2.923 4.504 -1.582 14.982 3.650 0.074
C1 #7 N2 #5 4.192 -0.065 0.044 -0.109 0.634 4.055 0.068
C1 #7 N3 #6 4.421 -0.048 0.016 -0.064 0.120 3.975 0.064
C2 #8 O1 #2 2.923 1.210 2.120 -0.910 8.167 3.955 0.064
C2 #8 O2 #3 3.816 -0.061 0.101 -0.162 6.280 3.955 0.064
C2 #8 N1 #4 3.546 0.110 0.514 -0.403 2.993 4.174 0.070
C2 #8 N2 #5 3.707 -0.035 0.209 -0.244 8.950 4.055 0.068
C3 #9 S1 #1 4.063 -0.133 0.150 -0.283 -7.712 4.100 0.133
C3 #9 O1 #2 4.290 -0.053 0.022 -0.076 7.460 3.955 0.064
C3 #9 N1 #4 4.774 -0.046 0.012 -0.058 2.975 4.174 0.070
C4 #10 S1 #1 4.592 -0.096 0.030 -0.127 6.074 4.100 0.133
C4 #10 C1 #7 2.796 3.945 5.792 -1.847 -0.079 4.193 0.068
C5 #11 S1 #1 4.066 -0.133 0.148 -0.281 -7.706 4.100 0.133
C5 #11 O2 #3 4.299 -0.053 0.022 -0.075 7.445 3.955 0.064
C5 #11 N1 #4 4.777 -0.046 0.012 -0.058 2.973 4.174 0.070
C5 #11 C2 #8 2.791 4.011 5.879 -1.868 1.972 4.193 0.068
C6 #12 O1 #2 3.797 -0.060 0.108 -0.168 6.312 3.955 0.064
C6 #12 O2 #3 2.928 1.187 2.088 -0.901 8.155 3.955 0.064
C6 #12 N1 #4 3.551 0.106 0.506 -0.400 2.989 4.174 0.070
C6 #12 N2 #5 3.707 -0.035 0.209 -0.244 8.948 4.055 0.068
C6 #12 C3 #9 2.792 3.999 5.862 -1.864 1.972 4.193 0.068
C7 #13 O1 #2 3.380 0.085 0.443 -0.358 -5.145 3.955 0.064
C7 #13 O2 #3 2.883 1.432 2.426 -0.994 -6.015 3.955 0.064
C7 #13 C1 #7 3.934 -0.054 0.151 -0.205 -0.061 4.193 0.068
C7 #13 C6 #12 4.561 -0.055 0.023 -0.078 -1.177 4.193 0.068
C8 #14 S1 #1 3.824 -0.100 0.321 -0.420 -8.187 4.100 0.133
C8 #14 O1 #2 4.538 -0.041 0.011 -0.052 7.056 3.955 0.064
C8 #14 O2 #3 4.288 -0.053 0.023 -0.076 7.463 3.955 0.064
C9 #15 S1 #1 4.939 -0.067 0.012 -0.078 -8.478 4.100 0.133
C9 #15 N1 #4 3.669 0.021 0.344 -0.323 2.894 4.174 0.070
C9 #15 N3 #6 2.721 2.875 4.356 -1.481 2.413 3.975 0.064
C10 #16 N1 #4 4.153 -0.070 0.074 -0.144 3.414 4.174 0.070
C10 #16 C7 #13 2.800 3.884 5.713 -1.829 -1.429 4.193 0.068
C11 #17 S1 #1 4.177 -0.131 0.105 -0.236 14.075 4.100 0.133
C11 #17 O2 #3 3.699 -0.050 0.149 -0.199 -12.147 3.955 0.064
C11 #17 N1 #4 3.623 0.049 0.399 -0.351 -4.121 4.174 0.070
C11 #17 C8 #14 2.743 4.733 6.819 -2.085 -2.822 4.193 0.068
H1 #18 S1 #1 2.897 0.357 0.837 -0.480 10.764 3.643 0.054
H1 #18 O1 #2 2.572 0.421 0.816 -0.396 -12.350 3.368 0.034
H1 #18 N1 #4 3.595 -0.024 0.046 -0.070 -3.937 3.763 0.026
H1 #18 C4 #10 3.414 -0.006 0.091 -0.098 1.078 3.793 0.025
H1 #18 C5 #11 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H1 #18 C6 #12 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H2 #19 N2 #5 2.667 0.474 0.861 -0.387 -12.373 3.563 0.030
H2 #19 C1 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025
H2 #19 C5 #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H2 #19 C6 #12 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2 #19 H1 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H3 #20 N2 #5 2.665 0.479 0.869 -0.389 -12.383 3.563 0.030
H3 #20 C1 #7 3.389 -0.003 0.100 -0.102 -0.098 3.793 0.025
H3 #20 C2 #8 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H3 #20 C3 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #21 S1 #1 2.909 0.333 0.800 -0.467 10.720 3.643 0.054
H4 #21 O2 #3 2.569 0.427 0.825 -0.398 -12.362 3.368 0.034
H4 #21 N1 #4 3.606 -0.024 0.045 -0.069 -3.925 3.763 0.026
H4 #21 C2 #8 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H4 #21 C3 #9 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H4 #21 C4 #10 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025
H4 #21 H3 #20 2.467 0.061 0.206 -0.144 2.227 2.970 0.022
H5 #22 C3 #9 2.584 0.413 0.786 -0.373 -5.673 3.403 0.031
H5 #22 C5 #11 3.280 -0.030 0.050 -0.080 -4.487 3.403 0.031
H5 #22 H2 #19 2.423 0.015 0.121 -0.106 8.058 2.792 0.021
H6 #23 C3 #9 3.279 -0.030 0.050 -0.080 -4.488 3.403 0.031
H6 #23 C5 #11 2.588 0.404 0.772 -0.369 -5.664 3.403 0.031
H6 #23 H3 #20 2.427 0.014 0.119 -0.105 8.045 2.792 0.021
H7 #24 N1 #4 2.643 0.885 1.394 -0.509 -3.997 3.763 0.026
H7 #24 N3 #6 3.342 -0.032 0.042 -0.075 -1.971 3.409 0.033
H7 #24 C10 #16 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H7 #24 C11 #17 3.832 -0.024 0.022 -0.046 2.707 3.793 0.025
H8 #25 C7 #13 3.321 0.010 0.127 -0.117 1.208 3.793 0.025
H8 #25 C8 #14 3.823 -0.024 0.022 -0.047 -1.929 3.793 0.025
H8 #25 C9 #15 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H9 #26 N3 #6 3.342 -0.032 0.042 -0.075 -1.971 3.409 0.033
H9 #26 C7 #13 3.886 -0.024 0.018 -0.042 1.380 3.793 0.025
H9 #26 C8 #14 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H9 #26 H8 #25 2.541 0.027 0.146 -0.119 2.163 2.970 0.022
H10 #27 C7 #13 3.419 -0.007 0.090 -0.097 1.174 3.793 0.025
H10 #27 C11 #17 3.380 -0.001 0.103 -0.104 2.298 3.793 0.025
H10 #27 H7 #24 2.473 0.058 0.200 -0.142 2.221 2.970 0.022
H10 #27 H9 #26 2.494 0.047 0.181 -0.134 2.202 2.970 0.022
H11 #28 S1 #1 2.408 1.459 2.467 -1.009 52.424 3.305 0.065
H11 #28 O2 #3 1.650 1.170 1.704 -0.534 -58.017 2.494 0.019
H11 #28 N1 #4 2.554 -0.014 0.034 -0.048 -12.592 2.707 0.016
H11 #28 C8 #14 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H11 #28 C10 #16 3.297 -0.030 0.047 -0.077 -5.101 3.403 0.031
H11 #28 H8 #25 2.328 0.055 0.193 -0.138 7.180 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
PYRIDOXAL 981051406
New Structure Name/Conformational Index: BIHKEI01
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 9 8
EXOCYCLIC MULT BOND 12 5
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OM2 O2 #2 OR O3 #3 OR N1 #4 NPD+
C1 #5 CB C2 #6 CB C3 #7 CR C4 #8 CB
C5 #9 CB C6 #10 CR C7 #11 CR C8 #12 CB
H23 #13 HOR H3 #14 HPD+ H131 #15 HC H132 #16 HC
H133 #17 HC H14 #18 HC H161 #19 HC H162 #20 HC
H17 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 35 O2 #2 6 O3 #3 6 N1 #4 58
C1 #5 37 C2 #6 37 C3 #7 1 C4 #8 37
C5 #9 37 C6 #10 1 C7 #11 1 C8 #12 37
H23 #13 21 H3 #14 36 H131 #15 5 H132 #16 5
H133 #17 5 H14 #18 5 H161 #19 5 H162 #20 5
H17 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -1.000 O2 #2 0.000 O3 #3 0.000 N1 #4 1.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
H23 #13 0.000 H3 #14 0.000 H131 #15 0.000 H132 #16 0.000
H133 #17 0.000 H14 #18 0.000 H161 #19 0.000 H162 #20 0.000
H17 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.829 O2 #2 -0.560 O3 #3 -0.680 N1 #4 -0.179
C1 #5 -0.171 C2 #6 0.217 C3 #7 0.143 C4 #8 0.211
C5 #9 -0.143 C6 #10 0.423 C7 #11 0.704 C8 #12 -0.143
H23 #13 0.400 H3 #14 0.457 H131 #15 0.000 H132 #16 0.000
H133 #17 0.000 H14 #18 0.150 H161 #19 0.000 H162 #20 0.000
H17 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -42.47321
Bond Stretching 1.89438
Angle Bending 14.13929
Out-of-Plane Bending 0.05392
Stretch-Bend -0.24419
Bond Torsion
Rotatable Bonds 0.85681
Ring Bonds 2.58779
Total Torsion 3.44461
Nonbonded
vdW Repulsion 41.28979
vdW Attraction -20.52426
Net vdW 20.76553
Electrostatic -82.52674
RMS gradient = 2.82E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #5 35 37 0 1.271 1.262 0.009 0.052 9.767
O2 #2 C6 #10 6 1 0 1.436 1.418 0.018 0.113 5.047
O2 #2 C7 #11 6 1 0 1.446 1.418 0.028 0.273 5.047
O3 #3 C7 #11 6 1 0 1.414 1.418 -0.004 0.006 5.047
O3 #3 H23 #13 6 21 0 0.982 0.972 0.010 0.055 7.794
N1 #4 C2 #6 58 37 0 1.350 1.326 0.024 0.288 7.432
N1 #4 C4 #8 58 37 0 1.340 1.326 0.014 0.104 7.432
N1 #4 H3 #14 58 36 0 1.015 1.019 -0.004 0.009 6.610
C1 #5 C2 #6 37 37 0 1.411 1.374 0.037 0.516 5.573
C1 #5 C8 #12 37 37 0 1.399 1.374 0.025 0.235 5.573
C2 #6 C3 #7 37 1 0 1.503 1.486 0.017 0.095 4.957
C3 #7 H131 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H132 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H133 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #8 C5 #9 37 37 0 1.366 1.374 -0.008 0.024 5.573
C4 #8 H14 #18 37 5 0 1.082 1.084 -0.002 0.002 5.306
C5 #9 C6 #10 37 1 0 1.477 1.486 -0.009 0.031 4.957
C5 #9 C8 #12 37 37 0 1.380 1.374 0.006 0.015 5.573
C6 #10 H161 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #10 H162 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #11 C8 #12 1 37 0 1.501 1.486 0.015 0.074 4.957
C7 #11 H17 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.8944
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C6 O2 #2 C7 1 6 1 0 109.709 106.926 2.783 0.199 1.197
C7 O3 #3 H23 1 6 21 0 102.328 106.503 -4.175 0.312 0.793
C2 N1 #4 C4 37 58 37 0 123.615 122.710 0.905 0.018 0.996
C2 N1 #4 H3 37 58 36 0 117.458 118.713 -1.255 0.023 0.650
C4 N1 #4 H3 37 58 36 0 118.918 118.713 0.205 0.001 0.650
O1 C1 #5 C2 35 37 37 0 123.801 131.858 -8.057 1.449 0.964
O1 C1 #5 C8 35 37 37 0 121.867 131.858 -9.991 2.257 0.964
C2 C1 #5 C8 37 37 37 0 114.320 119.977 -5.657 0.488 0.669
N1 C2 #6 C1 58 37 37 0 120.742 120.052 0.690 0.011 1.014
N1 C2 #6 C3 58 37 1 0 117.255 116.528 0.727 0.012 1.027
C1 C2 #6 C3 37 37 1 0 121.993 120.419 1.574 0.043 0.803
C2 C3 #7 H131 37 1 5 0 111.019 109.491 1.528 0.032 0.627
C2 C3 #7 H132 37 1 5 0 110.456 109.491 0.965 0.013 0.627
C2 C3 #7 H133 37 1 5 0 110.530 109.491 1.039 0.015 0.627
H131 C3 #7 H132 5 1 5 0 107.681 108.836 -1.155 0.015 0.516
H131 C3 #7 H133 5 1 5 0 107.539 108.836 -1.297 0.019 0.516
H132 C3 #7 H133 5 1 5 0 109.524 108.836 0.688 0.005 0.516
N1 C4 #8 C5 58 37 37 0 118.767 120.052 -1.285 0.037 1.014
N1 C4 #8 H14 58 37 5 0 117.081 113.316 3.765 0.212 0.699
C5 C4 #8 H14 37 37 5 0 124.150 120.571 3.579 0.154 0.563
C4 C5 #9 C6 37 37 1 0 131.143 120.419 10.724 1.873 0.803
C4 C5 #9 C8 37 37 37 0 118.976 119.977 -1.001 0.015 0.669
C6 C5 #9 C8 1 37 37 0 109.795 120.419 -10.624 2.134 0.803
O2 C6 #10 C5 6 1 37 0 104.661 107.978 -3.317 0.217 0.878
O2 C6 #10 H161 6 1 5 0 108.857 108.577 0.280 0.001 0.781
O2 C6 #10 H162 6 1 5 0 108.691 108.577 0.114 0.000 0.781
C5 C6 #10 H161 37 1 5 0 111.646 109.491 2.155 0.063 0.627
C5 C6 #10 H162 37 1 5 0 112.447 109.491 2.956 0.118 0.627
H161 C6 #10 H162 5 1 5 0 110.299 108.836 1.463 0.024 0.516
O2 C7 #11 O3 6 1 6 0 110.793 111.368 -0.575 0.008 1.156
O2 C7 #11 C8 6 1 37 0 104.268 107.978 -3.710 0.272 0.878
O2 C7 #11 H17 6 1 5 0 108.636 108.577 0.059 0.000 0.781
O3 C7 #11 C8 6 1 37 0 109.450 107.978 1.472 0.041 0.878
O3 C7 #11 H17 6 1 5 0 110.574 108.577 1.997 0.067 0.781
C8 C7 #11 H17 37 1 5 0 112.957 109.491 3.466 0.161 0.627
C1 C8 #12 C5 37 37 37 0 123.508 119.977 3.531 0.178 0.669
C1 C8 #12 C7 37 37 1 0 127.915 120.419 7.496 0.937 0.803
C5 C8 #12 C7 37 37 1 0 108.485 120.419 -11.934 2.716 0.803
TOTAL ANGLE STRAIN ENERGY = 14.1393
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C6 O2 #2 C7 1 6 1 0 109.709 2.783 0.018 0.039 0.309
C7 O2 #2 C6 1 6 1 0 109.709 2.783 0.028 0.061 0.309
C7 O3 #3 H23 1 6 21 0 102.328 -4.175 -0.004 0.011 0.256
H23 O3 #3 C7 21 6 1 0 102.328 -4.175 0.010 -0.015 0.143
C2 N1 #4 C4 37 58 37 0 123.615 0.905 0.024 0.016 0.300
C4 N1 #4 C2 37 58 37 0 123.615 0.905 0.014 0.010 0.300
C2 N1 #4 H3 37 58 36 0 117.458 -1.255 0.024 -0.022 0.300
H3 N1 #4 C2 36 58 37 0 117.458 -1.255 -0.004 0.001 0.100
C4 N1 #4 H3 37 58 36 0 118.918 0.205 0.014 0.002 0.300
H3 N1 #4 C4 36 58 37 0 118.918 0.205 -0.004 0.000 0.100
O1 C1 #5 C2 35 37 37 0 123.801 -8.057 0.009 -0.053 0.300
C2 C1 #5 O1 37 37 35 0 123.801 -8.057 0.037 -0.226 0.300
O1 C1 #5 C8 35 37 37 0 121.867 -9.991 0.009 -0.066 0.300
C8 C1 #5 O1 37 37 35 0 121.867 -9.991 0.025 -0.187 0.300
C2 C1 #5 C8 37 37 37 0 114.320 -5.657 0.037 0.217 -0.411
C8 C1 #5 C2 37 37 37 0 114.320 -5.657 0.025 0.145 -0.411
N1 C2 #6 C1 58 37 37 0 120.742 0.690 0.024 0.012 0.300
C1 C2 #6 N1 37 37 58 0 120.742 0.690 0.037 0.019 0.300
N1 C2 #6 C3 58 37 1 0 117.255 0.727 0.024 0.013 0.300
C3 C2 #6 N1 1 37 58 0 117.255 0.727 0.017 0.009 0.300
C1 C2 #6 C3 37 37 1 0 121.993 1.574 0.037 0.046 0.311
C3 C2 #6 C1 1 37 37 0 121.993 1.574 0.017 0.032 0.485
C2 C3 #7 H131 37 1 5 0 111.019 1.528 0.017 0.018 0.287
H131 C3 #7 C2 5 1 37 0 111.019 1.528 0.002 0.001 0.074
C2 C3 #7 H132 37 1 5 0 110.456 0.965 0.017 0.012 0.287
H132 C3 #7 C2 5 1 37 0 110.456 0.965 0.002 0.000 0.074
C2 C3 #7 H133 37 1 5 0 110.530 1.039 0.017 0.012 0.287
H133 C3 #7 C2 5 1 37 0 110.530 1.039 0.002 0.000 0.074
H131 C3 #7 H132 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115
H132 C3 #7 H131 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115
H131 C3 #7 H133 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H133 C3 #7 H131 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H132 C3 #7 H133 5 1 5 0 109.524 0.688 0.002 0.000 0.115
H133 C3 #7 H132 5 1 5 0 109.524 0.688 0.002 0.000 0.115
N1 C4 #8 C5 58 37 37 0 118.767 -1.285 0.014 -0.014 0.300
C5 C4 #8 N1 37 37 58 0 118.767 -1.285 -0.008 0.007 0.300
N1 C4 #8 H14 58 37 5 0 117.081 3.765 0.014 0.040 0.300
H14 C4 #8 N1 5 37 58 0 117.081 3.765 -0.002 -0.002 0.100
C5 C4 #8 H14 37 37 5 0 124.150 3.579 -0.008 -0.017 0.250
H14 C4 #8 C5 5 37 37 0 124.150 3.579 -0.002 -0.006 0.279
C4 C5 #9 C6 37 37 1 0 131.143 10.724 -0.008 -0.064 0.311
C6 C5 #9 C4 1 37 37 0 131.143 10.724 -0.009 -0.120 0.485
C4 C5 #9 C8 37 37 37 0 118.976 -1.001 -0.008 -0.008 -0.411
C8 C5 #9 C4 37 37 37 0 118.976 -1.001 0.006 0.006 -0.411
C6 C5 #9 C8 1 37 37 0 109.795 -10.624 -0.009 0.119 0.485
C8 C5 #9 C6 37 37 1 0 109.795 -10.624 0.006 -0.050 0.311
O2 C6 #10 C5 6 1 37 0 104.661 -3.317 0.018 -0.046 0.310
C5 C6 #10 O2 37 1 6 0 104.661 -3.317 -0.009 0.012 0.160
O2 C6 #10 H161 6 1 5 0 108.857 0.280 0.018 0.006 0.436
H161 C6 #10 O2 5 1 6 0 108.857 0.280 0.001 0.000 0.013
O2 C6 #10 H162 6 1 5 0 108.691 0.114 0.018 0.002 0.436
H162 C6 #10 O2 5 1 6 0 108.691 0.114 0.000 0.000 0.013
C5 C6 #10 H161 37 1 5 0 111.646 2.155 -0.009 -0.014 0.287
H161 C6 #10 C5 5 1 37 0 111.646 2.155 0.001 0.000 0.074
C5 C6 #10 H162 37 1 5 0 112.447 2.956 -0.009 -0.020 0.287
H162 C6 #10 C5 5 1 37 0 112.447 2.956 0.000 0.000 0.074
H161 C6 #10 H162 5 1 5 0 110.299 1.463 0.001 0.001 0.115
H162 C6 #10 H161 5 1 5 0 110.299 1.463 0.000 0.000 0.115
O2 C7 #11 O3 6 1 6 0 110.793 -0.575 0.028 -0.013 0.320
O3 C7 #11 O2 6 1 6 0 110.793 -0.575 -0.004 0.002 0.320
O2 C7 #11 C8 6 1 37 0 104.268 -3.710 0.028 -0.081 0.310
C8 C7 #11 O2 37 1 6 0 104.268 -3.710 0.015 -0.022 0.160
O2 C7 #11 H17 6 1 5 0 108.636 0.059 0.028 0.002 0.436
H17 C7 #11 O2 5 1 6 0 108.636 0.059 0.001 0.000 0.013
O3 C7 #11 C8 6 1 37 0 109.450 1.472 -0.004 -0.005 0.310
C8 C7 #11 O3 37 1 6 0 109.450 1.472 0.015 0.009 0.160
O3 C7 #11 H17 6 1 5 0 110.574 1.997 -0.004 -0.009 0.436
H17 C7 #11 O3 5 1 6 0 110.574 1.997 0.001 0.000 0.013
C8 C7 #11 H17 37 1 5 0 112.957 3.466 0.015 0.036 0.287
H17 C7 #11 C8 5 1 37 0 112.957 3.466 0.001 0.001 0.074
C1 C8 #12 C5 37 37 37 0 123.508 3.531 0.025 -0.090 -0.411
C5 C8 #12 C1 37 37 37 0 123.508 3.531 0.006 -0.022 -0.411
C1 C8 #12 C7 37 37 1 0 127.915 7.496 0.025 0.145 0.311
C7 C8 #12 C1 1 37 37 0 127.915 7.496 0.015 0.133 0.485
C5 C8 #12 C7 37 37 1 0 108.485 -11.934 0.006 -0.057 0.311
C7 C8 #12 C5 1 37 37 0 108.485 -11.934 0.015 -0.212 0.485
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2442
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C4 H3 #14 37 58 37 36 1.025 0.001 0.025
C2 N1 H3 C4 #8 37 58 36 37 -0.962 0.001 0.025
C4 N1 H3 C2 #6 37 58 36 37 0.976 0.001 0.025
O1 C1 C2 C8 #12 35 37 37 37 -1.138 0.001 0.035
O1 C1 C8 C2 #6 35 37 37 37 1.113 0.001 0.035
C2 C1 C8 O1 #1 37 37 37 35 -1.037 0.001 0.035
N1 C2 C1 C3 #7 58 37 37 1 -1.000 0.001 0.035
N1 C2 C3 C1 #5 58 37 1 37 0.967 0.001 0.035
C1 C2 C3 N1 #4 37 37 1 58 -1.014 0.001 0.035
N1 C4 C5 H14 #18 58 37 37 5 0.470 0.000 0.035
N1 C4 H14 C5 #9 58 37 5 37 -0.463 0.000 0.035
C5 C4 H14 N1 #4 37 37 5 58 0.498 0.000 0.035
C4 C5 C6 C8 #12 37 37 1 37 -3.297 0.010 0.040
C4 C5 C8 C6 #10 37 37 37 1 2.838 0.007 0.040
C6 C5 C8 C4 #8 1 37 37 37 -2.638 0.006 0.040
C1 C8 C5 C7 #11 37 37 37 1 -3.080 0.008 0.040
C1 C8 C7 C5 #9 37 37 1 37 3.256 0.009 0.040
C5 C8 C7 C1 #5 37 37 1 37 -2.708 0.006 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0539
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #5 C2 #6 N1 35 37 37 58 0 176.857 0.021 0.000 7.000 0.000
O1 C1 #5 C2 #6 C3 35 37 37 1 0 -1.963 0.008 0.000 7.000 0.000
O1 C1 #5 C8 #12 C5 35 37 37 37 0 -175.603 0.041 0.000 7.000 0.000
O1 C1 #5 C8 #12 C7 35 37 37 1 0 0.491 0.001 0.000 7.000 0.000
O2 C6 #10 C5 #9 C4 6 1 37 37 0 -171.448 0.007 0.000 0.000 0.150
O2 C6 #10 C5 #9 C8 6 1 37 37 5 12.057 0.000 0.000 0.000 0.000
O2 C7 #11 O3 #3 H23 6 1 6 21 0 159.299 -0.462 1.488 -3.401 -0.320
O2 C7 #11 C8 #12 C1 6 1 37 37 0 174.677 0.003 0.000 0.000 0.150
O2 C7 #11 C8 #12 C5 6 1 37 37 5 -8.756 0.000 0.000 0.000 0.000
O3 C7 #11 O2 #2 C6 6 1 6 1 0 -101.038 -0.033 0.229 -0.710 0.722
O3 C7 #11 C8 #12 C1 6 1 37 37 0 -66.751 0.005 0.000 0.000 0.150
O3 C7 #11 C8 #12 C5 6 1 37 37 0 109.816 0.140 0.000 0.000 0.150
N1 C2 #6 C1 #5 C8 58 37 37 37 0 -1.894 0.008 0.000 7.000 0.000
N1 C2 #6 C3 #7 H131 58 37 1 5 0 2.904 0.199 0.000 0.000 0.200
N1 C2 #6 C3 #7 H132 58 37 1 5 0 -116.475 0.198 0.000 0.000 0.200
N1 C2 #6 C3 #7 H133 58 37 1 5 0 122.154 0.199 0.000 0.000 0.200
N1 C4 #8 C5 #9 C6 58 37 37 1 0 -176.397 0.028 0.000 7.000 0.000
N1 C4 #8 C5 #9 C8 58 37 37 37 0 -0.166 0.000 0.000 7.000 0.000
C1 C2 #6 N1 #4 C4 37 37 58 37 0 -0.309 0.000 0.000 6.000 0.000
C1 C2 #6 N1 #4 H3 37 37 58 36 0 -179.154 0.001 0.000 6.000 0.000
C1 C2 #6 C3 #7 H131 37 37 1 5 0 -178.236 0.000 0.000 -0.420 0.391
C1 C2 #6 C3 #7 H132 37 37 1 5 0 62.384 -0.328 0.000 -0.420 0.391
C1 C2 #6 C3 #7 H133 37 37 1 5 0 -58.986 -0.308 0.000 -0.420 0.391
C1 C8 #12 C5 #9 C4 37 37 37 37 0 -2.236 0.011 0.000 7.000 0.000
C1 C8 #12 C5 #9 C6 37 37 37 1 0 174.748 0.059 0.000 7.000 0.000
C1 C8 #12 C7 #11 H17 37 37 1 5 0 56.914 -0.292 0.000 -0.420 0.391
C2 N1 #4 C4 #8 C5 37 58 37 37 0 1.414 0.004 0.000 6.000 0.000
C2 N1 #4 C4 #8 H14 37 58 37 5 0 -178.058 0.007 0.000 6.000 0.000
C2 C1 #5 C8 #12 C5 37 37 37 37 0 3.176 0.021 0.000 7.000 0.000
C2 C1 #5 C8 #12 C7 37 37 37 1 0 179.270 0.001 0.000 7.000 0.000
C3 C2 #6 N1 #4 C4 1 37 58 37 0 178.566 0.004 0.000 6.000 0.000
C3 C2 #6 N1 #4 H3 1 37 58 36 0 -0.279 0.000 0.000 6.000 0.000
C3 C2 #6 C1 #5 C8 1 37 37 37 0 179.285 0.001 0.000 7.000 0.000
C4 C5 #9 C6 #10 H161 37 37 1 5 0 70.954 -0.344 0.000 -0.420 0.391
C4 C5 #9 C6 #10 H162 37 37 1 5 0 -53.642 -0.262 0.000 -0.420 0.391
C4 C5 #9 C8 #12 C7 37 37 37 1 0 -178.987 0.002 0.000 7.000 0.000
C5 C4 #8 N1 #4 H3 37 37 58 36 0 -179.757 0.000 0.000 6.000 0.000
C5 C6 #10 O2 #2 C7 37 1 6 1 5 -17.822 0.300 0.000 -0.200 0.400
C5 C8 #12 C7 #11 H17 37 37 1 5 0 -126.519 0.108 0.000 -0.420 0.391
C6 O2 #2 C7 #11 C8 1 6 1 37 5 16.614 0.313 0.000 -0.200 0.400
C6 O2 #2 C7 #11 H17 1 6 1 5 0 137.310 0.683 0.571 0.319 0.570
C6 C5 #9 C4 #8 H14 1 37 37 5 0 3.036 0.020 0.000 7.000 0.000
C6 C5 #9 C8 #12 C7 1 37 37 1 5 -2.004 0.007 0.000 6.000 0.000
C7 O2 #2 C6 #10 H161 1 6 1 5 0 101.668 0.982 0.571 0.319 0.570
C7 O2 #2 C6 #10 H162 1 6 1 5 0 -138.163 0.665 0.571 0.319 0.570
C8 C5 #9 C4 #8 H14 37 37 37 5 0 179.266 0.001 0.000 7.000 0.000
C8 C5 #9 C6 #10 H161 37 37 1 5 0 -105.541 -0.052 0.000 -0.420 0.391
C8 C5 #9 C6 #10 H162 37 37 1 5 0 129.863 0.118 0.000 -0.420 0.391
C8 C7 #11 O3 #3 H23 37 1 6 21 0 44.863 1.190 0.712 1.320 -0.507
H23 O3 #3 C7 #11 H17 21 6 1 5 0 -80.194 0.169 0.596 -0.276 0.346
H3 N1 #4 C4 #8 H14 36 58 37 5 0 0.770 0.001 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.4446
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-60.904 20.766 41.290 -20.524 -82.527 0.857
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 4.340 -0.054 0.023 -0.077 35.119 4.012 0.065
O3 #3 O1 #1 3.214 0.375 0.919 -0.544 57.349 4.012 0.065
N1 #4 O1 #1 3.577 0.011 0.309 -0.298 10.191 4.049 0.066
C1 #5 O2 #2 3.694 -0.050 0.140 -0.190 6.371 3.936 0.063
C1 #5 O3 #3 3.138 0.394 0.939 -0.545 9.083 3.936 0.063
C2 #6 O3 #3 4.380 -0.047 0.016 -0.062 -11.087 3.936 0.063
C3 #7 O1 #1 2.923 2.244 3.562 -1.318 -9.967 4.141 0.069
C4 #8 O1 #1 4.084 -0.067 0.119 -0.186 -14.050 4.251 0.072
C4 #8 O2 #2 3.649 -0.043 0.162 -0.205 -7.955 3.936 0.063
C4 #8 O3 #3 4.432 -0.044 0.013 -0.058 -10.631 3.936 0.063
C4 #8 C1 #5 2.815 3.694 5.465 -1.770 -3.137 4.193 0.068
C4 #8 C3 #7 3.706 -0.029 0.218 -0.247 2.008 4.075 0.067
C5 #9 O1 #1 3.603 0.121 0.541 -0.420 8.110 4.251 0.072
C5 #9 O3 #3 3.237 0.221 0.668 -0.447 7.394 3.936 0.063
C5 #9 C2 #6 2.746 4.683 6.753 -2.070 -2.780 4.193 0.068
C5 #9 C3 #7 4.245 -0.063 0.039 -0.102 -1.592 4.075 0.067
C6 #10 O1 #1 4.658 -0.049 0.015 -0.064 -24.764 4.141 0.069
C6 #10 O3 #3 3.190 0.122 0.525 -0.403 -22.137 3.771 0.068
C6 #10 N1 #4 3.758 -0.068 0.084 -0.152 -4.958 3.819 0.068
C6 #10 C1 #5 3.682 -0.022 0.236 -0.258 -4.833 4.075 0.067
C6 #10 C2 #6 4.204 -0.064 0.045 -0.108 7.190 4.075 0.067
C7 #11 O1 #1 2.994 1.707 2.838 -1.131 -47.722 4.141 0.069
C7 #11 N1 #4 4.162 -0.055 0.022 -0.078 -9.928 3.819 0.068
C7 #11 C2 #6 3.811 -0.051 0.155 -0.206 9.871 4.075 0.067
C7 #11 C4 #8 3.632 -0.004 0.278 -0.281 10.039 4.075 0.067
C8 #12 N1 #4 2.680 3.353 4.985 -1.632 2.343 3.975 0.064
C8 #12 C3 #7 3.774 -0.045 0.174 -0.219 -1.341 4.075 0.067
H23 #13 O1 #1 2.463 0.000 0.070 -0.070 -43.818 2.768 0.016
H23 #13 C1 #5 2.639 0.306 0.631 -0.325 -8.445 3.403 0.031
H23 #13 C5 #9 3.444 -0.031 0.027 -0.058 -5.455 3.403 0.031
H23 #13 C8 #12 2.347 1.300 1.989 -0.689 -5.965 3.403 0.031
H3 #14 C1 #5 3.303 -0.030 0.046 -0.076 -5.804 3.403 0.031
H3 #14 C3 #7 2.543 0.318 0.659 -0.341 6.298 3.276 0.033
H3 #14 C5 #9 3.247 -0.028 0.057 -0.085 -4.954 3.403 0.031
H3 #14 C8 #12 3.695 -0.026 0.011 -0.037 -5.815 3.403 0.031
H131 #15 O1 #1 3.989 -0.024 0.017 -0.041 0.000 3.879 0.025
H131 #15 N1 #4 2.520 0.614 1.077 -0.463 0.000 3.409 0.033
H131 #15 C1 #5 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025
H131 #15 C4 #8 3.860 -0.024 0.020 -0.044 0.000 3.793 0.025
H131 #15 H3 #14 2.175 0.193 0.406 -0.213 0.000 2.792 0.021
H132 #16 O1 #1 2.959 0.306 0.592 -0.286 0.000 3.879 0.025
H132 #16 N1 #4 3.139 -0.020 0.092 -0.112 0.000 3.409 0.033
H132 #16 C1 #5 2.877 0.329 0.623 -0.294 0.000 3.793 0.025
H133 #17 O1 #1 2.940 0.335 0.633 -0.298 0.000 3.879 0.025
H133 #17 N1 #4 3.174 -0.024 0.081 -0.105 0.000 3.409 0.033
H133 #17 C1 #5 2.856 0.363 0.671 -0.308 0.000 3.793 0.025
H14 #18 C1 #5 3.894 -0.024 0.018 -0.041 -2.160 3.793 0.025
H14 #18 C2 #6 3.318 0.011 0.128 -0.117 2.412 3.793 0.025
H14 #18 C6 #10 2.954 0.103 0.306 -0.203 5.267 3.599 0.028
H14 #18 C8 #12 3.377 -0.001 0.104 -0.105 -1.564 3.793 0.025
H14 #18 H3 #14 2.325 0.057 0.196 -0.139 7.190 2.792 0.021
H161 #19 O3 #3 3.335 -0.035 0.034 -0.069 0.000 3.325 0.035
H161 #19 C4 #8 3.022 0.156 0.371 -0.215 0.000 3.793 0.025
H161 #19 C7 #11 2.947 0.109 0.314 -0.206 0.000 3.599 0.028
H161 #19 C8 #12 2.990 0.187 0.416 -0.230 0.000 3.793 0.025
H162 #20 C4 #8 2.941 0.241 0.496 -0.256 0.000 3.793 0.025
H162 #20 C7 #11 3.193 0.001 0.124 -0.122 0.000 3.599 0.028
H162 #20 C8 #12 3.157 0.067 0.229 -0.162 0.000 3.793 0.025
H162 #20 H14 #18 3.019 -0.021 0.018 -0.039 0.000 2.970 0.022
H17 #21 O1 #1 3.048 0.198 0.435 -0.237 0.000 3.879 0.025
H17 #21 C1 #5 2.964 0.214 0.457 -0.243 0.000 3.793 0.025
H17 #21 C5 #9 3.145 0.073 0.239 -0.166 0.000 3.793 0.025
H17 #21 C6 #10 3.188 0.003 0.126 -0.124 0.000 3.599 0.028
H17 #21 H23 #13 2.381 0.030 0.149 -0.119 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR 981051406
New Structure Name/Conformational Index: BIPDEJ02
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 14
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C1 #2 CONN O1 #3 O=CN N2 #4 NC=O
C2 #5 C=ON O2 #6 O=CN C3 #7 C=C F1 #8 F
C4 #9 C=C C5 #10 CR C6 #11 CR C7 #12 CR
C8 #13 CR O3 #14 OR H2 #15 HNCO H4 #16 HC
H5 #17 HC H61 #18 HC H62 #19 HC H71 #20 HC
H72 #21 HC H81 #22 HC H82 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C1 #2 3 O1 #3 7 N2 #4 10
C2 #5 3 O2 #6 7 C3 #7 2 F1 #8 11
C4 #9 2 C5 #10 1 C6 #11 1 C7 #12 1
C8 #13 1 O3 #14 6 H2 #15 28 H4 #16 5
H5 #17 5 H61 #18 5 H62 #19 5 H71 #20 5
H72 #21 5 H81 #22 5 H82 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 N2 #4 0.000
C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 F1 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 O3 #14 0.000 H2 #15 0.000 H4 #16 0.000
H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000
H72 #21 0.000 H81 #22 0.000 H82 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.469 C1 #2 0.690 O1 #3 -0.570 N2 #4 -0.490
C2 #5 0.616 O2 #6 -0.570 C3 #7 0.164 F1 #8 -0.149
C4 #9 -0.041 C5 #10 0.580 C6 #11 0.000 C7 #12 0.000
C8 #13 0.280 O3 #14 -0.560 H2 #15 0.370 H4 #16 0.150
H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000
H72 #21 0.000 H81 #22 0.000 H82 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -70.08177
Bond Stretching 1.17056
Angle Bending 8.33035
Out-of-Plane Bending -0.00774
Stretch-Bend 0.06128
Bond Torsion
Rotatable Bonds 0.00173
Ring Bonds 2.48318
Total Torsion 2.48491
Nonbonded
vdW Repulsion 38.07430
vdW Attraction -21.35834
Net vdW 16.71596
Electrostatic -98.83708
RMS gradient = 4.07E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 10 3 0 1.393 1.369 0.024 0.229 5.829
N1 #1 C4 #9 10 2 0 1.385 1.362 0.023 0.226 6.329
N1 #1 C5 #10 10 1 0 1.463 1.436 0.027 0.228 4.664
C1 #2 O1 #3 3 7 0 1.229 1.222 0.007 0.043 12.950
C1 #2 N2 #4 3 10 0 1.373 1.369 0.004 0.007 5.829
N2 #4 C2 #5 10 3 0 1.370 1.369 0.001 0.001 5.829
N2 #4 H2 #15 10 28 0 1.008 1.015 -0.007 0.022 6.663
C2 #5 O2 #6 3 7 0 1.226 1.222 0.004 0.011 12.950
C2 #5 C3 #7 3 2 1 1.474 1.468 0.006 0.012 4.565
C3 #7 F1 #8 2 11 0 1.345 1.350 -0.005 0.009 6.283
C3 #7 C4 #9 2 2 0 1.332 1.333 -0.001 0.000 9.505
C4 #9 H4 #16 2 5 0 1.085 1.083 0.002 0.001 5.170
C5 #10 C6 #11 1 1 0 1.527 1.508 0.019 0.110 4.258
C5 #10 O3 #14 1 6 0 1.440 1.418 0.022 0.174 5.047
C5 #10 H5 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #11 C7 #12 1 1 0 1.508 1.508 0.000 0.000 4.258
C6 #11 H61 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #11 H62 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #12 C8 #13 1 1 0 1.510 1.508 0.002 0.002 4.258
C7 #12 H71 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #12 H72 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 O3 #14 1 6 0 1.433 1.418 0.015 0.081 5.047
C8 #13 H81 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 H82 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.1706
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C4 3 10 2 0 121.385 120.703 0.682 0.010 1.000
C1 N1 #1 C5 3 10 1 0 116.716 119.600 -2.884 0.153 0.821
C4 N1 #1 C5 2 10 1 0 121.871 118.916 2.955 0.188 1.004
N1 C1 #2 O1 10 3 7 0 124.011 127.152 -3.141 0.200 0.907
N1 C1 #2 N2 10 3 10 0 115.815 114.923 0.892 0.028 1.612
O1 C1 #2 N2 7 3 10 0 120.171 127.152 -6.981 1.016 0.907
C1 N2 #4 C2 3 10 3 0 126.366 120.274 6.092 0.552 0.709
C1 N2 #4 H2 3 10 28 0 116.669 120.277 -3.608 0.168 0.575
C2 N2 #4 H2 3 10 28 0 116.929 120.277 -3.348 0.145 0.575
N2 C2 #5 O2 10 3 7 0 122.332 127.152 -4.820 0.477 0.907
N2 C2 #5 C3 10 3 2 1 114.799 111.721 3.078 0.212 1.042
O2 C2 #5 C3 7 3 2 1 122.867 122.623 0.244 0.001 0.936
C2 C3 #7 F1 3 2 11 1 117.707 112.876 4.831 0.568 1.150
C2 C3 #7 C4 3 2 2 1 119.820 111.297 8.523 0.816 0.545
F1 C3 #7 C4 11 2 2 0 122.472 119.100 3.372 0.265 1.089
N1 C4 #9 C3 10 2 2 0 121.786 120.828 0.958 0.020 1.003
N1 C4 #9 H4 10 2 5 0 118.194 114.859 3.335 0.159 0.667
C3 C4 #9 H4 2 2 5 0 120.020 121.004 -0.984 0.011 0.535
N1 C5 #10 C6 10 1 1 0 112.889 109.960 2.929 0.193 1.050
N1 C5 #10 O3 10 1 6 0 110.621 108.568 2.053 0.130 1.432
N1 C5 #10 H5 10 1 5 0 108.198 107.646 0.552 0.005 0.740
C6 C5 #10 O3 1 1 6 0 106.862 108.133 -1.271 0.035 0.992
C6 C5 #10 H5 1 1 5 0 110.294 110.549 -0.255 0.001 0.636
O3 C5 #10 H5 6 1 5 0 107.872 108.577 -0.705 0.009 0.781
C5 C6 #11 C7 1 1 1 0 102.890 109.608 -6.718 0.882 0.851
C5 C6 #11 H61 1 1 5 0 114.544 110.549 3.995 0.216 0.636
C5 C6 #11 H62 1 1 5 0 109.310 110.549 -1.239 0.022 0.636
C7 C6 #11 H61 1 1 5 0 113.137 110.549 2.588 0.092 0.636
C7 C6 #11 H62 1 1 5 0 108.988 110.549 -1.561 0.034 0.636
H61 C6 #11 H62 5 1 5 0 107.808 108.836 -1.028 0.012 0.516
C6 C7 #12 C8 1 1 1 0 101.669 109.608 -7.939 1.241 0.851
C6 C7 #12 H71 1 1 5 0 109.839 110.549 -0.710 0.007 0.636
C6 C7 #12 H72 1 1 5 0 113.634 110.549 3.085 0.130 0.636
C8 C7 #12 H71 1 1 5 0 110.172 110.549 -0.377 0.002 0.636
C8 C7 #12 H72 1 1 5 0 113.007 110.549 2.458 0.083 0.636
H71 C7 #12 H72 5 1 5 0 108.386 108.836 -0.450 0.002 0.516
C7 C8 #13 O3 1 1 6 0 106.250 108.133 -1.883 0.078 0.992
C7 C8 #13 H81 1 1 5 0 112.704 110.549 2.155 0.064 0.636
C7 C8 #13 H82 1 1 5 0 111.362 110.549 0.813 0.009 0.636
O3 C8 #13 H81 6 1 5 0 109.700 108.577 1.123 0.021 0.781
O3 C8 #13 H82 6 1 5 0 107.989 108.577 -0.588 0.006 0.781
H81 C8 #13 H82 5 1 5 0 108.710 108.836 -0.126 0.000 0.516
C5 O3 #14 C8 1 6 1 0 108.497 106.926 1.571 0.064 1.197
TOTAL ANGLE STRAIN ENERGY = 8.3304
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C4 3 10 2 0 121.385 0.682 0.024 0.012 0.300
C4 N1 #1 C1 2 10 3 0 121.385 0.682 0.023 0.012 0.300
C1 N1 #1 C5 3 10 1 0 116.716 -2.884 0.024 -0.059 0.340
C5 N1 #1 C1 1 10 3 0 116.716 -2.884 0.027 0.004 -0.021
C4 N1 #1 C5 2 10 1 0 121.871 2.955 0.023 0.051 0.300
C5 N1 #1 C4 1 10 2 0 121.871 2.955 0.027 0.060 0.300
N1 C1 #2 O1 10 3 7 0 124.011 -3.141 0.024 -0.067 0.353
O1 C1 #2 N1 7 3 10 0 124.011 -3.141 0.007 -0.041 0.771
N1 C1 #2 N2 10 3 10 0 115.815 0.892 0.024 0.056 1.050
N2 C1 #2 N1 10 3 10 0 115.815 0.892 0.004 0.009 1.050
O1 C1 #2 N2 7 3 10 0 120.171 -6.981 0.007 -0.092 0.771
N2 C1 #2 O1 10 3 7 0 120.171 -6.981 0.004 -0.025 0.353
C1 N2 #4 C2 3 10 3 0 126.366 6.092 0.004 -0.013 -0.219
C2 N2 #4 C1 3 10 3 0 126.366 6.092 0.001 -0.005 -0.219
C1 N2 #4 H2 3 10 28 0 116.669 -3.608 0.004 -0.005 0.137
H2 N2 #4 C1 28 10 3 0 116.669 -3.608 -0.007 0.004 0.066
C2 N2 #4 H2 3 10 28 0 116.929 -3.348 0.001 -0.002 0.137
H2 N2 #4 C2 28 10 3 0 116.929 -3.348 -0.007 0.004 0.066
N2 C2 #5 O2 10 3 7 0 122.332 -4.820 0.001 -0.006 0.353
O2 C2 #5 N2 7 3 10 0 122.332 -4.820 0.004 -0.033 0.771
N2 C2 #5 C3 10 3 2 1 114.799 3.078 0.001 0.006 0.600
C3 C2 #5 N2 2 3 10 1 114.799 3.078 0.006 0.014 0.298
O2 C2 #5 C3 7 3 2 1 122.867 0.244 0.004 0.002 0.794
C3 C2 #5 O2 2 3 7 1 122.867 0.244 0.006 0.001 0.214
C2 C3 #7 F1 3 2 11 1 117.707 4.831 0.006 0.022 0.300
F1 C3 #7 C2 11 2 3 1 117.707 4.831 -0.005 -0.017 0.300
C2 C3 #7 C4 3 2 2 2 119.820 8.523 0.006 0.014 0.112
C4 C3 #7 C2 2 2 3 2 119.820 8.523 -0.001 -0.003 0.155
F1 C3 #7 C4 11 2 2 0 122.472 3.372 -0.005 -0.012 0.300
C4 C3 #7 F1 2 2 11 0 122.472 3.372 -0.001 -0.002 0.300
N1 C4 #9 C3 10 2 2 0 121.786 0.958 0.023 0.016 0.300
C3 C4 #9 N1 2 2 10 0 121.786 0.958 -0.001 -0.001 0.300
N1 C4 #9 H4 10 2 5 0 118.194 3.335 0.023 0.057 0.300
H4 C4 #9 N1 5 2 10 0 118.194 3.335 0.002 0.001 0.100
C3 C4 #9 H4 2 2 5 0 120.020 -0.984 -0.001 0.000 0.207
H4 C4 #9 C3 5 2 2 0 120.020 -0.984 0.002 -0.001 0.157
N1 C5 #10 C6 10 1 1 0 112.889 2.929 0.027 0.067 0.338
C6 C5 #10 N1 1 1 10 0 112.889 2.929 0.019 0.027 0.187
N1 C5 #10 O3 10 1 6 0 110.621 2.053 0.027 0.041 0.300
O3 C5 #10 N1 6 1 10 0 110.621 2.053 0.022 0.035 0.300
N1 C5 #10 H5 10 1 5 0 108.198 0.552 0.027 0.010 0.261
H5 C5 #10 N1 5 1 10 0 108.198 0.552 0.003 0.000 0.043
C6 C5 #10 O3 1 1 6 0 106.862 -1.271 0.019 -0.011 0.173
O3 C5 #10 C6 6 1 1 0 106.862 -1.271 0.022 -0.030 0.417
C6 C5 #10 H5 1 1 5 0 110.294 -0.255 0.019 -0.003 0.227
H5 C5 #10 C6 5 1 1 0 110.294 -0.255 0.003 0.000 0.070
O3 C5 #10 H5 6 1 5 0 107.872 -0.705 0.022 -0.017 0.436
H5 C5 #10 O3 5 1 6 0 107.872 -0.705 0.003 0.000 0.013
C5 C6 #11 C7 1 1 1 0 102.890 -6.718 0.019 -0.067 0.206
C7 C6 #11 C5 1 1 1 0 102.890 -6.718 0.000 -0.001 0.206
C5 C6 #11 H61 1 1 5 0 114.544 3.995 0.019 0.044 0.227
H61 C6 #11 C5 5 1 1 0 114.544 3.995 0.001 0.001 0.070
C5 C6 #11 H62 1 1 5 0 109.310 -1.239 0.019 -0.014 0.227
H62 C6 #11 C5 5 1 1 0 109.310 -1.239 0.004 -0.001 0.070
C7 C6 #11 H61 1 1 5 0 113.137 2.588 0.000 0.000 0.227
H61 C6 #11 C7 5 1 1 0 113.137 2.588 0.001 0.000 0.070
C7 C6 #11 H62 1 1 5 0 108.988 -1.561 0.000 0.000 0.227
H62 C6 #11 C7 5 1 1 0 108.988 -1.561 0.004 -0.001 0.070
H61 C6 #11 H62 5 1 5 0 107.808 -1.028 0.001 0.000 0.115
H62 C6 #11 H61 5 1 5 0 107.808 -1.028 0.004 -0.001 0.115
C6 C7 #12 C8 1 1 1 0 101.669 -7.939 0.000 -0.001 0.206
C8 C7 #12 C6 1 1 1 0 101.669 -7.939 0.002 -0.010 0.206
C6 C7 #12 H71 1 1 5 0 109.839 -0.710 0.000 0.000 0.227
H71 C7 #12 C6 5 1 1 0 109.839 -0.710 0.003 0.000 0.070
C6 C7 #12 H72 1 1 5 0 113.634 3.085 0.000 0.001 0.227
H72 C7 #12 C6 5 1 1 0 113.634 3.085 0.000 0.000 0.070
C8 C7 #12 H71 1 1 5 0 110.172 -0.377 0.002 -0.001 0.227
H71 C7 #12 C8 5 1 1 0 110.172 -0.377 0.003 0.000 0.070
C8 C7 #12 H72 1 1 5 0 113.007 2.458 0.002 0.003 0.227
H72 C7 #12 C8 5 1 1 0 113.007 2.458 0.000 0.000 0.070
H71 C7 #12 H72 5 1 5 0 108.386 -0.450 0.003 0.000 0.115
H72 C7 #12 H71 5 1 5 0 108.386 -0.450 0.000 0.000 0.115
C7 C8 #13 O3 1 1 6 0 106.250 -1.883 0.002 -0.002 0.173
O3 C8 #13 C7 6 1 1 0 106.250 -1.883 0.015 -0.030 0.417
C7 C8 #13 H81 1 1 5 0 112.704 2.155 0.002 0.003 0.227
H81 C8 #13 C7 5 1 1 0 112.704 2.155 0.000 0.000 0.070
C7 C8 #13 H82 1 1 5 0 111.362 0.813 0.002 0.001 0.227
H82 C8 #13 C7 5 1 1 0 111.362 0.813 0.002 0.000 0.070
O3 C8 #13 H81 6 1 5 0 109.700 1.123 0.015 0.019 0.436
H81 C8 #13 O3 5 1 6 0 109.700 1.123 0.000 0.000 0.013
O3 C8 #13 H82 6 1 5 0 107.989 -0.588 0.015 -0.010 0.436
H82 C8 #13 O3 5 1 6 0 107.989 -0.588 0.002 0.000 0.013
H81 C8 #13 H82 5 1 5 0 108.710 -0.126 0.000 0.000 0.115
H82 C8 #13 H81 5 1 5 0 108.710 -0.126 0.002 0.000 0.115
C5 O3 #14 C8 1 6 1 0 108.497 1.571 0.022 0.027 0.309
C8 O3 #14 C5 1 6 1 0 108.497 1.571 0.015 0.019 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0613
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 C5 #10 3 10 2 1 -1.703 -0.001 -0.020
C1 N1 C5 C4 #9 3 10 1 2 1.627 -0.001 -0.020
C4 N1 C5 C1 #2 2 10 1 3 -1.712 -0.001 -0.020
N1 C1 O1 N2 #4 10 3 7 10 -0.541 0.001 0.113
N1 C1 N2 O1 #3 10 3 10 7 0.498 0.001 0.113
O1 C1 N2 N1 #1 7 3 10 10 -0.519 0.001 0.113
C1 N2 C2 H2 #15 3 10 3 28 2.045 -0.003 -0.030
C1 N2 H2 C2 #5 3 10 28 3 -1.842 -0.002 -0.030
C2 N2 H2 C1 #2 3 10 28 3 1.847 -0.002 -0.030
N2 C2 O2 C3 #7 10 3 7 2 -0.370 0.000 0.116
N2 C2 C3 O2 #6 10 3 2 7 0.344 0.000 0.116
O2 C2 C3 N2 #4 7 3 2 10 -0.372 0.000 0.116
C2 C3 F1 C4 #9 3 2 11 2 -0.287 0.000 0.020
C2 C3 C4 F1 #8 3 2 2 11 0.292 0.000 0.020
F1 C3 C4 C2 #5 11 2 2 3 -0.301 0.000 0.020
N1 C4 C3 H4 #16 10 2 2 5 0.253 0.000 0.020
N1 C4 H4 C3 #7 10 2 5 2 -0.244 0.000 0.020
C3 C4 H4 N1 #1 2 2 5 10 0.249 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0077
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #2 N2 #4 C2 10 3 10 3 0 -2.092 0.008 0.000 6.000 0.000
N1 C1 #2 N2 #4 H2 10 3 10 28 0 -179.804 0.000 0.000 3.495 1.291
N1 C4 #9 C3 #7 C2 10 2 2 3 0 0.217 0.000 0.000 12.000 0.000
N1 C4 #9 C3 #7 F1 10 2 2 11 0 179.871 0.000 0.000 12.000 0.000
N1 C5 #10 C6 #11 C7 10 1 1 1 0 -98.452 0.214 0.000 0.000 0.300
N1 C5 #10 C6 #11 H61 10 1 1 5 0 24.753 0.271 0.000 0.000 0.427
N1 C5 #10 C6 #11 H62 10 1 1 5 0 145.835 0.260 0.000 0.000 0.427
N1 C5 #10 O3 #14 C8 10 1 6 1 0 121.976 0.199 0.000 0.000 0.200
C1 N1 #1 C4 #9 C3 3 10 2 2 0 -0.809 0.001 0.000 6.000 0.000
C1 N1 #1 C4 #9 H4 3 10 2 5 0 179.479 0.000 0.000 6.000 0.000
C1 N1 #1 C5 #10 C6 3 10 1 1 0 -78.483 0.256 -1.027 0.694 0.948
C1 N1 #1 C5 #10 O3 3 10 1 6 0 161.828 0.210 0.000 0.000 1.000
C1 N1 #1 C5 #10 H5 3 10 1 5 0 43.867 -1.148 -2.099 1.363 0.021
C1 N2 #4 C2 #5 O2 3 10 3 7 0 -178.056 -0.001 0.776 -0.585 -0.145
C1 N2 #4 C2 #5 C3 3 10 3 2 2 1.537 0.004 0.000 6.000 0.000
O1 C1 #2 N1 #1 C4 7 3 10 2 0 -177.767 0.009 0.000 6.000 0.000
O1 C1 #2 N1 #1 C5 7 3 10 1 0 0.326 -0.466 -0.319 6.294 -0.147
O1 C1 #2 N2 #4 C2 7 3 10 3 0 177.332 -0.002 0.776 -0.585 -0.145
O1 C1 #2 N2 #4 H2 7 3 10 28 0 -0.380 0.981 1.435 4.975 -0.454
N2 C1 #2 N1 #1 C4 10 3 10 2 0 1.632 0.005 0.000 6.000 0.000
N2 C1 #2 N1 #1 C5 10 3 10 1 0 179.725 0.000 0.000 6.000 0.000
N2 C2 #5 C3 #7 F1 10 3 2 11 1 179.814 0.000 0.000 2.500 0.000
N2 C2 #5 C3 #7 C4 10 3 2 2 1 -0.516 0.475 0.095 1.583 0.380
C2 C3 #7 C4 #9 H4 3 2 2 5 0 179.925 0.000 0.000 12.000 0.000
O2 C2 #5 N2 #4 H2 7 3 10 28 0 -0.349 0.981 1.435 4.975 -0.454
O2 C2 #5 C3 #7 F1 7 3 2 11 1 -0.596 0.000 0.000 2.500 0.000
O2 C2 #5 C3 #7 C4 7 3 2 2 1 179.074 0.001 0.362 1.978 0.000
C3 C2 #5 N2 #4 H2 2 3 10 28 2 179.244 0.001 -0.287 7.142 0.120
C3 C4 #9 N1 #1 C5 2 2 10 1 0 -178.803 0.003 0.000 6.000 0.000
F1 C3 #7 C4 #9 H4 11 2 2 5 0 -0.422 0.001 0.000 12.000 0.000
C4 N1 #1 C5 #10 C6 2 10 1 1 0 99.600 0.222 0.000 0.000 0.300
C4 N1 #1 C5 #10 O3 2 10 1 6 0 -20.089 0.224 0.000 0.000 0.300
C4 N1 #1 C5 #10 H5 2 10 1 5 0 -138.049 0.238 0.000 0.000 0.300
C5 N1 #1 C4 #9 H4 1 10 2 5 0 1.484 0.004 0.000 6.000 0.000
C5 C6 #11 C7 #12 C8 1 1 1 1 5 -34.994 0.369 0.144 -0.547 1.126
C5 C6 #11 C7 #12 H71 1 1 1 5 0 81.676 -0.175 0.639 -0.630 0.264
C5 C6 #11 C7 #12 H72 1 1 1 5 0 -156.730 0.014 0.639 -0.630 0.264
C5 O3 #14 C8 #13 C7 1 6 1 1 5 -21.647 -0.391 0.000 0.243 -0.596
C5 O3 #14 C8 #13 H81 1 6 1 5 0 -143.746 0.543 0.571 0.319 0.570
C5 O3 #14 C8 #13 H82 1 6 1 5 0 97.927 0.959 0.571 0.319 0.570
C6 C5 #10 O3 #14 C8 1 1 6 1 5 -1.274 -0.595 0.000 0.243 -0.596
C6 C7 #12 C8 #13 O3 1 1 1 6 5 35.611 0.019 0.000 0.000 0.054
C6 C7 #12 C8 #13 H81 1 1 1 5 0 155.781 0.015 0.639 -0.630 0.264
C6 C7 #12 C8 #13 H82 1 1 1 5 0 -81.739 -0.175 0.639 -0.630 0.264
C7 C6 #11 C5 #10 O3 1 1 1 6 5 23.380 0.036 0.000 0.000 0.054
C7 C6 #11 C5 #10 H5 1 1 1 5 0 140.380 0.013 0.639 -0.630 0.264
C8 C7 #12 C6 #11 H61 1 1 1 5 0 -159.132 0.012 0.639 -0.630 0.264
C8 C7 #12 C6 #11 H62 1 1 1 5 0 80.951 -0.173 0.639 -0.630 0.264
C8 O3 #14 C5 #10 H5 1 6 1 5 0 -119.864 0.953 0.571 0.319 0.570
O3 C5 #10 C6 #11 H61 6 1 1 5 0 146.585 0.435 -0.654 1.072 0.279
O3 C5 #10 C6 #11 H62 6 1 1 5 0 -92.333 0.913 -0.654 1.072 0.279
O3 C8 #13 C7 #12 H71 6 1 1 5 0 -80.816 0.740 -0.654 1.072 0.279
O3 C8 #13 C7 #12 H72 6 1 1 5 0 157.781 0.213 -0.654 1.072 0.279
H5 C5 #10 C6 #11 H61 5 1 1 5 0 -96.415 -1.034 0.284 -1.386 0.314
H5 C5 #10 C6 #11 H62 5 1 1 5 0 24.666 0.230 0.284 -1.386 0.314
H61 C6 #11 C7 #12 H71 5 1 1 5 0 -42.463 -0.323 0.284 -1.386 0.314
H61 C6 #11 C7 #12 H72 5 1 1 5 0 79.131 -1.096 0.284 -1.386 0.314
H62 C6 #11 C7 #12 H71 5 1 1 5 0 -162.380 -0.058 0.284 -1.386 0.314
H62 C6 #11 C7 #12 H72 5 1 1 5 0 -40.786 -0.269 0.284 -1.386 0.314
H71 C7 #12 C8 #13 H81 5 1 1 5 0 39.354 -0.222 0.284 -1.386 0.314
H71 C7 #12 C8 #13 H82 5 1 1 5 0 161.835 -0.062 0.284 -1.386 0.314
H72 C7 #12 C8 #13 H81 5 1 1 5 0 -82.050 -1.104 0.284 -1.386 0.314
H72 C7 #12 C8 #13 H82 5 1 1 5 0 40.431 -0.257 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.4849
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-82.119 16.716 38.074 -21.358 -98.837 0.002
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N1 #1 2.796 2.105 3.377 -1.273 -25.267 3.938 0.070
C2 #5 O1 #3 3.542 -0.052 0.147 -0.199 -24.329 3.776 0.066
O2 #6 N1 #1 4.022 -0.058 0.025 -0.083 21.806 3.717 0.070
O2 #6 C1 #2 3.556 -0.054 0.140 -0.194 -27.161 3.776 0.066
C3 #7 C1 #2 2.813 2.894 4.405 -1.511 9.839 4.095 0.067
C3 #7 O1 #3 4.041 -0.058 0.041 -0.099 -7.584 3.916 0.061
F1 #8 N1 #1 3.619 -0.055 0.046 -0.101 4.761 3.568 0.055
F1 #8 N2 #4 3.617 -0.055 0.046 -0.101 4.975 3.568 0.055
F1 #8 O2 #6 2.769 0.140 0.564 -0.424 7.528 3.287 0.070
C4 #9 O1 #3 3.562 -0.027 0.199 -0.226 1.611 3.916 0.061
C4 #9 N2 #4 2.713 3.826 5.638 -1.812 1.811 4.055 0.068
C4 #9 O2 #6 3.553 -0.024 0.205 -0.230 1.615 3.916 0.061
C5 #10 O1 #3 2.753 1.346 2.324 -0.978 -29.380 3.747 0.067
C5 #10 N2 #4 3.671 -0.056 0.157 -0.212 -19.024 3.914 0.070
C5 #10 C2 #5 4.258 -0.058 0.027 -0.084 27.525 3.961 0.068
C5 #10 C3 #7 3.716 -0.032 0.211 -0.243 6.287 4.075 0.067
C6 #11 C1 #2 3.167 0.408 0.987 -0.579 0.000 3.961 0.068
C6 #11 O1 #3 3.219 0.072 0.430 -0.357 0.000 3.747 0.067
C6 #11 N2 #4 4.384 -0.050 0.016 -0.066 0.000 3.914 0.070
C6 #11 C3 #7 4.563 -0.048 0.015 -0.063 0.000 4.075 0.067
C6 #11 C4 #9 3.419 0.149 0.566 -0.417 0.000 4.075 0.067
C7 #12 N1 #1 3.237 0.219 0.699 -0.480 0.000 3.914 0.070
C7 #12 C1 #2 4.259 -0.058 0.026 -0.084 0.000 3.961 0.068
C7 #12 C4 #9 3.627 -0.001 0.283 -0.284 0.000 4.075 0.067
C8 #13 N1 #1 3.391 0.054 0.409 -0.355 -9.506 3.914 0.070
C8 #13 C4 #9 3.637 -0.006 0.273 -0.279 -1.034 4.075 0.067
O3 #14 C1 #2 3.646 -0.063 0.113 -0.176 -26.038 3.799 0.067
O3 #14 C3 #7 4.064 -0.060 0.042 -0.102 -7.409 3.936 0.063
O3 #14 C4 #9 2.742 2.332 3.624 -1.292 2.048 3.936 0.063
H2 #15 O1 #3 2.448 -0.019 0.018 -0.037 -21.024 2.443 0.019
H2 #15 O2 #6 2.486 -0.019 0.015 -0.034 -20.710 2.443 0.019
H2 #15 C3 #7 3.314 -0.031 0.044 -0.074 4.490 3.403 0.031
H4 #16 C1 #2 3.388 -0.020 0.066 -0.087 7.498 3.633 0.027
H4 #16 N2 #4 3.797 -0.026 0.013 -0.039 -6.345 3.563 0.030
H4 #16 C2 #5 3.423 -0.023 0.058 -0.081 6.621 3.633 0.027
H4 #16 F1 #8 2.605 0.019 0.212 -0.192 -2.104 2.981 0.040
H4 #16 C5 #10 2.685 0.468 0.842 -0.374 7.924 3.599 0.028
H4 #16 C6 #11 3.545 -0.028 0.034 -0.062 0.000 3.599 0.028
H4 #16 C7 #12 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028
H4 #16 C8 #13 3.065 0.041 0.201 -0.160 4.478 3.599 0.028
H4 #16 O3 #14 2.362 1.059 1.701 -0.642 -11.563 3.325 0.035
H5 #17 C1 #2 2.584 0.815 1.312 -0.496 0.000 3.633 0.027
H5 #17 O1 #3 2.516 0.415 0.818 -0.403 0.000 3.280 0.036
H5 #17 C4 #9 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H5 #17 C7 #12 3.253 -0.009 0.099 -0.108 0.000 3.599 0.028
H5 #17 C8 #13 3.054 0.046 0.209 -0.163 0.000 3.599 0.028
H61 #18 N1 #1 2.622 0.589 1.021 -0.432 0.000 3.563 0.030
H61 #18 C1 #2 2.911 0.159 0.390 -0.231 0.000 3.633 0.027
H61 #18 O1 #3 2.896 0.007 0.170 -0.163 0.000 3.280 0.036
H61 #18 C4 #9 3.559 -0.020 0.055 -0.075 0.000 3.793 0.025
H61 #18 C8 #13 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028
H61 #18 O3 #14 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035
H61 #18 H5 #17 2.803 -0.018 0.045 -0.063 0.000 2.970 0.022
H62 #19 N1 #1 3.353 -0.024 0.064 -0.088 0.000 3.563 0.030
H62 #19 C1 #2 3.848 -0.025 0.013 -0.038 0.000 3.633 0.027
H62 #19 O1 #3 3.578 -0.029 0.012 -0.041 0.000 3.280 0.036
H62 #19 C8 #13 2.738 0.362 0.692 -0.330 0.000 3.599 0.028
H62 #19 O3 #14 2.901 0.019 0.190 -0.172 0.000 3.325 0.035
H62 #19 H5 #17 2.313 0.198 0.416 -0.218 0.000 2.970 0.022
H71 #20 N1 #1 3.159 0.002 0.133 -0.130 0.000 3.563 0.030
H71 #20 C4 #9 3.194 0.050 0.200 -0.150 0.000 3.793 0.025
H71 #20 C5 #10 2.787 0.280 0.574 -0.294 0.000 3.599 0.028
H71 #20 O3 #14 2.782 0.084 0.309 -0.225 0.000 3.325 0.035
H71 #20 H4 #16 2.866 -0.021 0.034 -0.054 0.000 2.970 0.022
H71 #20 H61 #18 2.425 0.088 0.249 -0.161 0.000 2.970 0.022
H71 #20 H62 #19 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022
H72 #21 C5 #10 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028
H72 #21 O3 #14 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035
H72 #21 H61 #18 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022
H72 #21 H62 #19 2.411 0.099 0.266 -0.167 0.000 2.970 0.022
H81 #22 C4 #9 3.872 -0.024 0.019 -0.043 0.000 3.793 0.025
H81 #22 C5 #10 3.209 -0.002 0.117 -0.119 0.000 3.599 0.028
H81 #22 C6 #11 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H81 #22 H4 #16 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022
H81 #22 H71 #20 2.410 0.099 0.266 -0.167 0.000 2.970 0.022
H81 #22 H72 #21 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022
H82 #23 C5 #10 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H82 #23 C6 #11 2.774 0.300 0.604 -0.304 0.000 3.599 0.028
H82 #23 H62 #19 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022
H82 #23 H71 #20 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #23 H72 #21 2.439 0.078 0.233 -0.155 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,4-DINITROBENZOIC ACID 981051406
New Structure Name/Conformational Index: BIPJUF10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 COO O1 #8 OC=O
O2 #9 O=CO N1 #10 NO2 O3 #11 O2N O4 #12 O2N
N2 #13 NO2 O5 #14 O2N O6 #15 O2N H1 #16 HOCO
H31 #17 HC H51 #18 HC H61 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 3 O1 #8 6
O2 #9 7 N1 #10 45 O3 #11 32 O4 #12 32
N2 #13 45 O5 #14 32 O6 #15 32 H1 #16 24
H31 #17 5 H51 #18 5 H61 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000
O2 #9 0.000 N1 #10 0.000 O3 #11 0.000 O4 #12 0.000
N2 #13 0.000 O5 #14 0.000 O6 #15 0.000 H1 #16 0.000
H31 #17 0.000 H51 #18 0.000 H61 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.086 C2 #2 0.133 C3 #3 -0.150 C4 #4 0.133
C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.634 O1 #8 -0.650
O2 #9 -0.570 N1 #10 0.907 O3 #11 -0.520 O4 #12 -0.520
N2 #13 0.907 O5 #14 -0.520 O6 #15 -0.520 H1 #16 0.500
H31 #17 0.150 H51 #18 0.150 H61 #19 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 33.27499
Bond Stretching 2.67381
Angle Bending 9.34392
Out-of-Plane Bending 0.30314
Stretch-Bend 1.30502
Bond Torsion
Rotatable Bonds 9.63328
Ring Bonds 0.25408
Total Torsion 9.88736
Nonbonded
vdW Repulsion 52.60288
vdW Attraction -24.82271
Net vdW 27.78016
Electrostatic -18.01842
RMS gradient = 3.89E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.232 5.573
C1 #1 C6 #6 37 37 0 1.403 1.374 0.029 0.321 5.573
C1 #1 C7 #7 37 3 1 1.474 1.457 0.017 0.093 4.488
C2 #2 C3 #3 37 37 0 1.404 1.374 0.030 0.330 5.573
C2 #2 N1 #10 37 45 0 1.450 1.431 0.019 0.116 4.705
C3 #3 C4 #4 37 37 0 1.401 1.374 0.027 0.267 5.573
C3 #3 H31 #17 37 5 0 1.090 1.084 0.006 0.012 5.306
C4 #4 C5 #5 37 37 0 1.404 1.374 0.030 0.331 5.573
C4 #4 N2 #13 37 45 0 1.470 1.431 0.039 0.470 4.705
C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.264 5.573
C5 #5 H51 #18 37 5 0 1.090 1.084 0.006 0.013 5.306
C6 #6 H61 #19 37 5 0 1.091 1.084 0.007 0.016 5.306
C7 #7 O1 #8 3 6 0 1.340 1.355 -0.015 0.092 5.801
C7 #7 O2 #9 3 7 0 1.214 1.222 -0.008 0.055 12.950
O1 #8 H1 #16 6 24 0 0.983 0.981 0.002 0.001 7.403
N1 #10 O3 #11 45 32 0 1.237 1.233 0.004 0.013 9.420
N1 #10 O4 #12 45 32 0 1.238 1.233 0.005 0.015 9.420
N2 #13 O5 #14 45 32 0 1.238 1.233 0.005 0.016 9.420
N2 #13 O6 #15 45 32 0 1.238 1.233 0.005 0.016 9.420
TOTAL BOND STRAIN ENERGY = 2.6738
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.907 119.977 -1.070 0.017 0.669
C2 C1 #1 C7 37 37 3 1 123.865 114.475 9.390 1.441 0.798
C6 C1 #1 C7 37 37 3 1 117.220 114.475 2.745 0.129 0.798
C1 C2 #2 C3 37 37 37 0 121.629 119.977 1.652 0.040 0.669
C1 C2 #2 N1 37 37 45 0 120.688 112.337 8.351 1.604 1.114
C3 C2 #2 N1 37 37 45 0 117.595 112.337 5.258 0.650 1.114
C2 C3 #3 C4 37 37 37 0 118.609 119.977 -1.368 0.028 0.669
C2 C3 #3 H31 37 37 5 0 120.193 120.571 -0.378 0.002 0.563
C4 C3 #3 H31 37 37 5 0 121.193 120.571 0.622 0.005 0.563
C3 C4 #4 C5 37 37 37 0 120.631 119.977 0.654 0.006 0.669
C3 C4 #4 N2 37 37 45 0 119.705 112.337 7.368 1.258 1.114
C5 C4 #4 N2 37 37 45 0 119.660 112.337 7.323 1.243 1.114
C4 C5 #5 C6 37 37 37 0 119.811 119.977 -0.166 0.000 0.669
C4 C5 #5 H51 37 37 5 0 121.228 120.571 0.657 0.005 0.563
C6 C5 #5 H51 37 37 5 0 118.961 120.571 -1.610 0.032 0.563
C1 C6 #6 C5 37 37 37 0 120.391 119.977 0.414 0.003 0.669
C1 C6 #6 H61 37 37 5 0 120.138 120.571 -0.433 0.002 0.563
C5 C6 #6 H61 37 37 5 0 119.468 120.571 -1.103 0.015 0.563
C1 C7 #7 O1 37 3 6 1 111.264 102.881 8.383 1.172 0.808
C1 C7 #7 O2 37 3 7 1 125.639 119.968 5.671 0.497 0.734
O1 C7 #7 O2 6 3 7 0 122.869 124.425 -1.556 0.062 1.155
C7 O1 #8 H1 3 6 24 0 105.105 111.948 -6.843 0.627 0.583
C2 N1 #10 O3 37 45 32 0 116.877 117.857 -0.980 0.028 1.298
C2 N1 #10 O4 37 45 32 0 117.001 117.857 -0.856 0.021 1.298
O3 N1 #10 O4 32 45 32 0 126.029 128.036 -2.007 0.131 1.467
C4 N2 #13 O5 37 45 32 0 117.456 117.857 -0.401 0.005 1.298
C4 N2 #13 O6 37 45 32 0 117.627 117.857 -0.230 0.002 1.298
O5 N2 #13 O6 32 45 32 0 124.917 128.036 -3.119 0.320 1.467
TOTAL ANGLE STRAIN ENERGY = 9.3439
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.907 -1.070 0.025 0.027 -0.411
C6 C1 #1 C2 37 37 37 0 118.907 -1.070 0.029 0.032 -0.411
C2 C1 #1 C7 37 37 3 1 123.865 9.390 0.025 0.126 0.217
C7 C1 #1 C2 3 37 37 1 123.865 9.390 0.017 0.073 0.179
C6 C1 #1 C7 37 37 3 1 117.220 2.745 0.029 0.044 0.217
C7 C1 #1 C6 3 37 37 1 117.220 2.745 0.017 0.021 0.179
C1 C2 #2 C3 37 37 37 0 121.629 1.652 0.025 -0.042 -0.411
C3 C2 #2 C1 37 37 37 0 121.629 1.652 0.030 -0.050 -0.411
C1 C2 #2 N1 37 37 45 0 120.688 8.351 0.025 0.155 0.300
N1 C2 #2 C1 45 37 37 0 120.688 8.351 0.019 0.119 0.300
C3 C2 #2 N1 37 37 45 0 117.595 5.258 0.030 0.117 0.300
N1 C2 #2 C3 45 37 37 0 117.595 5.258 0.019 0.075 0.300
C2 C3 #3 C4 37 37 37 0 118.609 -1.368 0.030 0.042 -0.411
C4 C3 #3 C2 37 37 37 0 118.609 -1.368 0.027 0.037 -0.411
C2 C3 #3 H31 37 37 5 0 120.193 -0.378 0.030 -0.007 0.250
H31 C3 #3 C2 5 37 37 0 120.193 -0.378 0.006 -0.001 0.279
C4 C3 #3 H31 37 37 5 0 121.193 0.622 0.027 0.010 0.250
H31 C3 #3 C4 5 37 37 0 121.193 0.622 0.006 0.002 0.279
C3 C4 #4 C5 37 37 37 0 120.631 0.654 0.027 -0.018 -0.411
C5 C4 #4 C3 37 37 37 0 120.631 0.654 0.030 -0.020 -0.411
C3 C4 #4 N2 37 37 45 0 119.705 7.368 0.027 0.147 0.300
N2 C4 #4 C3 45 37 37 0 119.705 7.368 0.039 0.215 0.300
C5 C4 #4 N2 37 37 45 0 119.660 7.323 0.030 0.163 0.300
N2 C4 #4 C5 45 37 37 0 119.660 7.323 0.039 0.214 0.300
C4 C5 #5 C6 37 37 37 0 119.811 -0.166 0.030 0.005 -0.411
C6 C5 #5 C4 37 37 37 0 119.811 -0.166 0.026 0.005 -0.411
C4 C5 #5 H51 37 37 5 0 121.228 0.657 0.030 0.012 0.250
H51 C5 #5 C4 5 37 37 0 121.228 0.657 0.006 0.003 0.279
C6 C5 #5 H51 37 37 5 0 118.961 -1.610 0.026 -0.027 0.250
H51 C5 #5 C6 5 37 37 0 118.961 -1.610 0.006 -0.007 0.279
C1 C6 #6 C5 37 37 37 0 120.391 0.414 0.029 -0.012 -0.411
C5 C6 #6 C1 37 37 37 0 120.391 0.414 0.026 -0.011 -0.411
C1 C6 #6 H61 37 37 5 0 120.138 -0.433 0.029 -0.008 0.250
H61 C6 #6 C1 5 37 37 0 120.138 -0.433 0.007 -0.002 0.279
C5 C6 #6 H61 37 37 5 0 119.468 -1.103 0.026 -0.018 0.250
H61 C6 #6 C5 5 37 37 0 119.468 -1.103 0.007 -0.005 0.279
C1 C7 #7 O1 37 3 6 2 111.264 8.383 0.017 0.064 0.175
O1 C7 #7 C1 6 3 37 2 111.264 8.383 -0.015 -0.108 0.350
C1 C7 #7 O2 37 3 7 2 125.639 5.671 0.017 0.002 0.007
O2 C7 #7 C1 7 3 37 2 125.639 5.671 -0.008 -0.077 0.707
O1 C7 #7 O2 6 3 7 0 122.869 -1.556 -0.015 0.028 0.494
O2 C7 #7 O1 7 3 6 0 122.869 -1.556 -0.008 0.017 0.578
C7 O1 #8 H1 3 6 24 0 105.105 -6.843 -0.015 0.054 0.215
H1 O1 #8 C7 24 6 3 0 105.105 -6.843 0.002 -0.002 0.064
C2 N1 #10 O3 37 45 32 0 116.877 -0.980 0.019 -0.014 0.300
O3 N1 #10 C2 32 45 37 0 116.877 -0.980 0.004 -0.003 0.300
C2 N1 #10 O4 37 45 32 0 117.001 -0.856 0.019 -0.012 0.300
O4 N1 #10 C2 32 45 37 0 117.001 -0.856 0.005 -0.003 0.300
O3 N1 #10 O4 32 45 32 0 126.029 -2.007 0.004 -0.007 0.300
O4 N1 #10 O3 32 45 32 0 126.029 -2.007 0.005 -0.007 0.300
C4 N2 #13 O5 37 45 32 0 117.456 -0.401 0.039 -0.012 0.300
O5 N2 #13 C4 32 45 37 0 117.456 -0.401 0.005 -0.001 0.300
C4 N2 #13 O6 37 45 32 0 117.627 -0.230 0.039 -0.007 0.300
O6 N2 #13 C4 32 45 37 0 117.627 -0.230 0.005 -0.001 0.300
O5 N2 #13 O6 32 45 32 0 124.917 -3.119 0.005 -0.012 0.300
O6 N2 #13 O5 32 45 32 0 124.917 -3.119 0.005 -0.012 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.3050
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 C7 #7 37 37 37 3 -0.861 0.000 0.027
C2 C1 C7 C6 #6 37 37 3 37 0.908 0.000 0.027
C6 C1 C7 C2 #2 37 37 3 37 -0.848 0.000 0.027
C1 C2 C3 N1 #10 37 37 37 45 -3.015 0.007 0.035
C1 C2 N1 C3 #3 37 37 45 37 2.986 0.007 0.035
C3 C2 N1 C1 #1 37 37 45 37 -2.897 0.006 0.035
C2 C3 C4 H31 #17 37 37 37 5 -0.663 0.000 0.015
C2 C3 H31 C4 #4 37 37 5 37 0.674 0.000 0.015
C4 C3 H31 C2 #2 37 37 5 37 -0.681 0.000 0.015
C3 C4 C5 N2 #13 37 37 37 45 -0.547 0.000 0.035
C3 C4 N2 C5 #5 37 37 45 37 0.542 0.000 0.035
C5 C4 N2 C3 #3 37 37 45 37 -0.541 0.000 0.035
C4 C5 C6 H51 #18 37 37 37 5 0.082 0.000 0.015
C4 C5 H51 C6 #6 37 37 5 37 -0.084 0.000 0.015
C6 C5 H51 C4 #4 37 37 5 37 0.082 0.000 0.015
C1 C6 C5 H61 #19 37 37 37 5 -0.558 0.000 0.015
C1 C6 H61 C5 #5 37 37 5 37 0.556 0.000 0.015
C5 C6 H61 C1 #1 37 37 5 37 -0.552 0.000 0.015
C1 C7 O1 O2 #9 37 3 6 7 4.375 0.053 0.127
C1 C7 O2 O1 #8 37 3 7 6 -5.018 0.070 0.127
O1 C7 O2 C1 #1 6 3 7 37 4.855 0.066 0.127
C2 N1 O3 O4 #12 37 45 32 32 -2.933 0.028 0.150
C2 N1 O4 O3 #11 37 45 32 32 2.936 0.028 0.150
O3 N1 O4 C2 #2 32 45 32 37 -3.235 0.034 0.150
C4 N2 O5 O6 #15 37 45 32 32 0.000 0.000 0.150
C4 N2 O6 O5 #14 37 45 32 32 0.000 0.000 0.150
O5 N2 O6 C4 #4 32 45 32 37 0.000 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3031
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.777 0.001 0.000 7.000 0.000
C1 C2 #2 C3 #3 H31 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000
C1 C2 #2 N1 #10 O3 37 37 45 32 0 127.677 1.128 0.000 1.800 0.000
C1 C2 #2 N1 #10 O4 37 37 45 32 0 -55.615 1.226 0.000 1.800 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.275 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H51 37 37 37 5 0 179.631 0.000 0.000 7.000 0.000
C1 C7 #7 O1 #8 H1 37 3 6 24 2 -179.362 0.000 0.000 3.892 -0.094
C2 C1 #1 C6 #6 C5 37 37 37 37 0 1.404 0.004 0.000 7.000 0.000
C2 C1 #1 C6 #6 H61 37 37 37 5 0 -179.241 0.001 0.000 7.000 0.000
C2 C1 #1 C7 #7 O1 37 37 3 6 1 -40.655 0.740 0.000 1.743 0.000
C2 C1 #1 C7 #7 O2 37 37 3 7 1 144.731 0.752 0.000 2.256 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.392 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N2 37 37 37 45 0 179.763 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -1.671 0.006 0.000 7.000 0.000
C3 C2 #2 C1 #1 C7 37 37 37 3 0 177.292 0.016 0.000 7.000 0.000
C3 C2 #2 N1 #10 O3 37 37 45 32 0 -55.692 1.228 0.000 1.800 0.000
C3 C2 #2 N1 #10 O4 37 37 45 32 0 121.016 1.322 0.000 1.800 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.639 0.001 0.000 7.000 0.000
C3 C4 #4 C5 #5 H51 37 37 37 5 0 179.458 0.001 0.000 7.000 0.000
C3 C4 #4 N2 #13 O5 37 37 45 32 0 -3.692 0.007 0.000 1.800 0.000
C3 C4 #4 N2 #13 O6 37 37 45 32 0 176.347 0.007 0.000 1.800 0.000
C4 C3 #3 C2 #2 N1 37 37 37 45 0 -175.820 0.037 0.000 7.000 0.000
C4 C5 #5 C6 #6 H61 37 37 37 5 0 -179.634 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H31 37 37 37 5 0 -178.832 0.003 0.000 7.000 0.000
C5 C4 #4 N2 #13 O5 37 37 45 32 0 175.685 0.010 0.000 1.800 0.000
C5 C4 #4 N2 #13 O6 37 37 45 32 0 -4.276 0.010 0.000 1.800 0.000
C5 C6 #6 C1 #1 C7 37 37 37 3 0 -177.627 0.012 0.000 7.000 0.000
C6 C1 #1 C2 #2 N1 37 37 37 45 0 174.822 0.057 0.000 7.000 0.000
C6 C1 #1 C7 #7 O1 37 37 3 6 1 138.324 0.771 0.000 1.743 0.000
C6 C1 #1 C7 #7 O2 37 37 3 7 1 -36.290 0.790 0.000 2.256 0.000
C6 C5 #5 C4 #4 N2 37 37 37 45 0 179.991 0.000 0.000 7.000 0.000
C7 C1 #1 C2 #2 N1 3 37 37 45 0 -6.215 0.082 0.000 7.000 0.000
C7 C1 #1 C6 #6 H61 3 37 37 5 0 1.728 0.006 0.000 7.000 0.000
O2 C7 #7 O1 #8 H1 7 3 6 24 0 -4.573 1.641 1.662 6.152 -0.058
N1 C2 #2 C3 #3 H31 45 37 37 5 0 3.413 0.025 0.000 7.000 0.000
N2 C4 #4 C3 #3 H31 45 37 37 5 0 0.538 0.001 0.000 7.000 0.000
N2 C4 #4 C5 #5 H51 45 37 37 5 0 0.087 0.000 0.000 7.000 0.000
H51 C5 #5 C6 #6 H61 5 37 37 5 0 0.272 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.8874
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.395 27.780 52.603 -24.823 -18.018 9.633
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.808 3.782 5.580 -1.798 0.999 4.193 0.068
C5 #5 C2 #2 2.788 4.056 5.937 -1.881 -1.751 4.193 0.068
C6 #6 C3 #3 2.813 3.712 5.487 -1.776 1.957 4.193 0.068
C7 #7 C3 #3 3.820 -0.050 0.161 -0.211 -6.119 4.095 0.067
C7 #7 C4 #4 4.280 -0.062 0.038 -0.100 6.464 4.095 0.067
C7 #7 C5 #5 3.755 -0.037 0.198 -0.235 -6.222 4.095 0.067
O1 #8 C2 #2 2.866 1.413 2.388 -0.975 -7.383 3.936 0.063
O1 #8 C3 #3 4.213 -0.054 0.026 -0.080 7.595 3.936 0.063
O1 #8 C6 #6 3.495 0.002 0.274 -0.272 6.849 3.936 0.063
O2 #9 C2 #2 3.600 -0.036 0.174 -0.211 -5.172 3.916 0.061
O2 #9 C5 #5 4.301 -0.048 0.018 -0.066 6.525 3.916 0.061
O2 #9 C6 #6 2.919 1.028 1.844 -0.816 7.173 3.916 0.061
N1 #10 C4 #4 3.722 -0.024 0.242 -0.266 7.965 4.115 0.069
N1 #10 C5 #5 4.235 -0.067 0.048 -0.115 -10.543 4.115 0.069
N1 #10 C6 #6 3.748 -0.032 0.223 -0.255 -8.921 4.115 0.069
N1 #10 C7 #7 2.963 1.302 2.286 -0.984 47.513 4.006 0.070
N1 #10 O1 #8 2.777 1.616 2.708 -1.093 -69.242 3.827 0.069
N1 #10 O2 #9 4.049 -0.059 0.030 -0.089 -41.885 3.805 0.067
O3 #11 C1 #1 3.421 0.054 0.384 -0.331 -3.216 3.955 0.064
O3 #11 C3 #3 2.879 1.457 2.459 -1.003 6.632 3.955 0.064
O3 #11 C4 #4 4.229 -0.056 0.027 -0.083 -5.368 3.955 0.064
O3 #11 C7 #7 3.900 -0.067 0.053 -0.120 -27.704 3.823 0.068
O3 #11 O1 #8 3.381 -0.063 0.162 -0.225 32.710 3.590 0.076
O4 #12 C1 #1 2.931 1.168 2.062 -0.894 -3.744 3.955 0.064
O4 #12 C3 #3 3.356 0.106 0.480 -0.375 5.703 3.955 0.064
O4 #12 C4 #4 4.538 -0.041 0.011 -0.052 -5.006 3.955 0.064
O4 #12 C6 #6 4.235 -0.056 0.027 -0.082 6.045 3.955 0.064
O4 #12 C7 #7 3.021 0.497 1.125 -0.628 -35.633 3.823 0.068
O4 #12 O1 #8 2.938 0.297 0.856 -0.560 37.564 3.590 0.076
O4 #12 O2 #9 3.859 -0.063 0.027 -0.089 25.182 3.559 0.076
N2 #13 C1 #1 4.278 -0.065 0.042 -0.107 5.999 4.115 0.069
N2 #13 C2 #2 3.760 -0.035 0.214 -0.249 7.885 4.115 0.069
N2 #13 C6 #6 3.769 -0.037 0.208 -0.246 -8.873 4.115 0.069
O5 #14 C2 #2 4.139 -0.060 0.036 -0.095 -5.482 3.955 0.064
O5 #14 C3 #3 2.738 2.562 3.944 -1.381 6.968 3.955 0.064
O5 #14 C5 #5 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
O6 #15 C3 #3 3.583 -0.024 0.221 -0.245 5.347 3.955 0.064
O6 #15 C5 #5 2.742 2.519 3.886 -1.367 6.957 3.955 0.064
O6 #15 C6 #6 4.141 -0.060 0.036 -0.095 6.180 3.955 0.064
H1 #16 C1 #1 3.152 -0.021 0.082 -0.103 3.352 3.403 0.031
H1 #16 O2 #9 2.258 -0.012 0.051 -0.064 -30.754 2.443 0.019
H1 #16 N1 #10 3.602 -0.028 0.012 -0.040 41.235 3.321 0.034
H31 #17 C1 #1 3.429 -0.008 0.087 -0.095 0.926 3.793 0.025
H31 #17 C5 #5 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025
H31 #17 C6 #6 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H31 #17 N1 #10 2.646 0.696 1.153 -0.457 12.567 3.667 0.028
H31 #17 O3 #11 2.728 0.164 0.435 -0.271 -9.325 3.368 0.034
H31 #17 O4 #12 3.579 -0.031 0.016 -0.046 -7.137 3.368 0.034
H31 #17 N2 #13 2.715 0.510 0.898 -0.388 12.254 3.667 0.028
H31 #17 O5 #14 2.452 0.778 1.314 -0.536 -10.351 3.368 0.034
H51 #18 C1 #1 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025
H51 #18 C2 #2 3.878 -0.024 0.019 -0.043 1.687 3.793 0.025
H51 #18 C3 #3 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025
H51 #18 N2 #13 2.718 0.503 0.888 -0.385 12.241 3.667 0.028
H51 #18 O6 #15 2.459 0.754 1.282 -0.528 -10.325 3.368 0.034
H61 #19 C2 #2 3.406 -0.005 0.094 -0.099 1.438 3.793 0.025
H61 #19 C3 #3 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025
H61 #19 C4 #4 3.411 -0.006 0.092 -0.098 1.435 3.793 0.025
H61 #19 C7 #7 2.651 0.605 1.026 -0.422 8.767 3.633 0.027
H61 #19 O2 #9 2.681 0.145 0.414 -0.268 -10.398 3.280 0.036
H61 #19 H51 #18 2.465 0.063 0.208 -0.145 2.229 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,2'-BIPYRIDINIUM DICHLORIDE 981051406
New Structure Name/Conformational Index: BIPYCL01
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C1 #2 CB C2 #3 CB C3 #4 CB
C4 #5 CB C5 #6 CB N2 #7 NPD+ C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB
H1 #13 HPD+ H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HPD+ H7 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C1 #2 37 C2 #3 37 C3 #4 37
C4 #5 37 C5 #6 37 N2 #7 58 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37
H1 #13 36 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 36 H7 #19 5 H8 #20 5
H9 #21 5 H10 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 N2 #7 1.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C1 #2 0.361 C2 #3 -0.150 C3 #4 -0.150
C4 #5 -0.150 C5 #6 0.211 N2 #7 -0.179 C6 #8 0.361
C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 0.211
H1 #13 0.457 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H6 #18 0.457 H7 #19 0.150 H8 #20 0.150
H9 #21 0.150 H10 #22 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 148.41424
Bond Stretching 3.00063
Angle Bending 2.45222
Out-of-Plane Bending 0.00900
Stretch-Bend 0.74523
Bond Torsion
Rotatable Bonds 3.57444
Ring Bonds 0.08913
Total Torsion 3.66357
Nonbonded
vdW Repulsion 46.92014
vdW Attraction -21.31228
Net vdW 25.60786
Electrostatic 112.93574
RMS gradient = 3.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 58 37 0 1.356 1.326 0.030 0.447 7.432
N1 #1 C5 #6 58 37 0 1.348 1.326 0.022 0.240 7.432
N1 #1 H1 #13 58 36 0 1.023 1.019 0.004 0.009 6.610
C1 #2 C2 #3 37 37 0 1.402 1.374 0.028 0.300 5.573
C1 #2 C6 #8 37 37 1 1.467 1.436 0.031 0.331 5.178
C2 #3 C3 #4 37 37 0 1.393 1.374 0.019 0.138 5.573
C2 #3 H2 #14 37 5 0 1.089 1.084 0.005 0.011 5.306
C3 #4 C4 #5 37 37 0 1.389 1.374 0.015 0.088 5.573
C3 #4 H3 #15 37 5 0 1.092 1.084 0.008 0.024 5.306
C4 #5 C5 #6 37 37 0 1.386 1.374 0.012 0.059 5.573
C4 #5 H4 #16 37 5 0 1.090 1.084 0.006 0.014 5.306
C5 #6 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
N2 #7 C6 #8 58 37 0 1.356 1.326 0.030 0.449 7.432
N2 #7 C10 #12 58 37 0 1.348 1.326 0.022 0.239 7.432
N2 #7 H6 #18 58 36 0 1.023 1.019 0.004 0.009 6.610
C6 #8 C7 #9 37 37 0 1.402 1.374 0.028 0.299 5.573
C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.138 5.573
C7 #9 H7 #19 37 5 0 1.089 1.084 0.005 0.011 5.306
C8 #10 C9 #11 37 37 0 1.389 1.374 0.015 0.088 5.573
C8 #10 H8 #20 37 5 0 1.092 1.084 0.008 0.024 5.306
C9 #11 C10 #12 37 37 0 1.386 1.374 0.012 0.060 5.573
C9 #11 H9 #21 37 5 0 1.090 1.084 0.006 0.014 5.306
C10 #12 H10 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 3.0006
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C5 37 58 37 0 122.678 122.710 -0.032 0.000 0.996
C1 N1 #1 H1 37 58 36 0 121.020 118.713 2.307 0.075 0.650
C5 N1 #1 H1 37 58 36 0 116.300 118.713 -2.413 0.084 0.650
N1 C1 #2 C2 58 37 37 0 118.581 120.052 -1.471 0.049 1.014
N1 C1 #2 C6 58 37 37 1 116.964 112.251 4.713 0.531 1.127
C2 C1 #2 C6 37 37 37 1 124.455 122.227 2.228 0.093 0.864
C1 C2 #3 C3 37 37 37 0 119.682 119.977 -0.295 0.001 0.669
C1 C2 #3 H2 37 37 5 0 122.099 120.571 1.528 0.028 0.563
C3 C2 #3 H2 37 37 5 0 118.186 120.571 -2.385 0.071 0.563
C2 C3 #4 C4 37 37 37 0 119.742 119.977 -0.235 0.001 0.669
C2 C3 #4 H3 37 37 5 0 120.523 120.571 -0.048 0.000 0.563
C4 C3 #4 H3 37 37 5 0 119.730 120.571 -0.841 0.009 0.563
C3 C4 #5 C5 37 37 37 0 119.176 119.977 -0.801 0.009 0.669
C3 C4 #5 H4 37 37 5 0 120.329 120.571 -0.242 0.001 0.563
C5 C4 #5 H4 37 37 5 0 120.494 120.571 -0.077 0.000 0.563
N1 C5 #6 C4 58 37 37 0 120.140 120.052 0.088 0.000 1.014
N1 C5 #6 H5 58 37 5 0 117.147 113.316 3.831 0.219 0.699
C4 C5 #6 H5 37 37 5 0 122.713 120.571 2.142 0.056 0.563
C6 N2 #7 C10 37 58 37 0 122.675 122.710 -0.035 0.000 0.996
C6 N2 #7 H6 37 58 36 0 121.020 118.713 2.307 0.075 0.650
C10 N2 #7 H6 37 58 36 0 116.303 118.713 -2.410 0.084 0.650
C1 C6 #8 N2 37 37 58 1 116.964 112.251 4.713 0.531 1.127
C1 C6 #8 C7 37 37 37 1 124.453 122.227 2.226 0.092 0.864
N2 C6 #8 C7 58 37 37 0 118.583 120.052 -1.469 0.048 1.014
C6 C7 #9 C8 37 37 37 0 119.680 119.977 -0.297 0.001 0.669
C6 C7 #9 H7 37 37 5 0 122.097 120.571 1.526 0.028 0.563
C8 C7 #9 H7 37 37 5 0 118.189 120.571 -2.382 0.071 0.563
C7 C8 #10 C9 37 37 37 0 119.745 119.977 -0.232 0.001 0.669
C7 C8 #10 H8 37 37 5 0 120.522 120.571 -0.049 0.000 0.563
C9 C8 #10 H8 37 37 5 0 119.728 120.571 -0.843 0.009 0.563
C8 C9 #11 C10 37 37 37 0 119.173 119.977 -0.804 0.010 0.669
C8 C9 #11 H9 37 37 5 0 120.333 120.571 -0.238 0.001 0.563
C10 C9 #11 H9 37 37 5 0 120.493 120.571 -0.078 0.000 0.563
N2 C10 #12 C9 58 37 37 0 120.143 120.052 0.091 0.000 1.014
N2 C10 #12 H10 58 37 5 0 117.142 113.316 3.826 0.218 0.699
C9 C10 #12 H10 37 37 5 0 122.715 120.571 2.144 0.056 0.563
TOTAL ANGLE STRAIN ENERGY = 2.4522
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C5 37 58 37 0 122.678 -0.032 0.030 -0.001 0.300
C5 N1 #1 C1 37 58 37 0 122.678 -0.032 0.022 -0.001 0.300
C1 N1 #1 H1 37 58 36 0 121.020 2.307 0.030 0.052 0.300
H1 N1 #1 C1 36 58 37 0 121.020 2.307 0.004 0.003 0.100
C5 N1 #1 H1 37 58 36 0 116.300 -2.413 0.022 -0.039 0.300
H1 N1 #1 C5 36 58 37 0 116.300 -2.413 0.004 -0.003 0.100
N1 C1 #2 C2 58 37 37 0 118.581 -1.471 0.030 -0.033 0.300
C2 C1 #2 N1 37 37 58 0 118.581 -1.471 0.028 -0.031 0.300
N1 C1 #2 C6 58 37 37 1 116.964 4.713 0.030 0.106 0.300
C6 C1 #2 N1 37 37 58 1 116.964 4.713 0.031 0.109 0.300
C2 C1 #2 C6 37 37 37 1 124.455 2.228 0.028 0.047 0.300
C6 C1 #2 C2 37 37 37 1 124.455 2.228 0.031 0.052 0.300
C1 C2 #3 C3 37 37 37 0 119.682 -0.295 0.028 0.009 -0.411
C3 C2 #3 C1 37 37 37 0 119.682 -0.295 0.019 0.006 -0.411
C1 C2 #3 H2 37 37 5 0 122.099 1.528 0.028 0.027 0.250
H2 C2 #3 C1 5 37 37 0 122.099 1.528 0.005 0.006 0.279
C3 C2 #3 H2 37 37 5 0 118.186 -2.385 0.019 -0.028 0.250
H2 C2 #3 C3 5 37 37 0 118.186 -2.385 0.005 -0.009 0.279
C2 C3 #4 C4 37 37 37 0 119.742 -0.235 0.019 0.005 -0.411
C4 C3 #4 C2 37 37 37 0 119.742 -0.235 0.015 0.004 -0.411
C2 C3 #4 H3 37 37 5 0 120.523 -0.048 0.019 -0.001 0.250
H3 C3 #4 C2 5 37 37 0 120.523 -0.048 0.008 0.000 0.279
C4 C3 #4 H3 37 37 5 0 119.730 -0.841 0.015 -0.008 0.250
H3 C3 #4 C4 5 37 37 0 119.730 -0.841 0.008 -0.005 0.279
C3 C4 #5 C5 37 37 37 0 119.176 -0.801 0.015 0.012 -0.411
C5 C4 #5 C3 37 37 37 0 119.176 -0.801 0.012 0.010 -0.411
C3 C4 #5 H4 37 37 5 0 120.329 -0.242 0.015 -0.002 0.250
H4 C4 #5 C3 5 37 37 0 120.329 -0.242 0.006 -0.001 0.279
C5 C4 #5 H4 37 37 5 0 120.494 -0.077 0.012 -0.001 0.250
H4 C4 #5 C5 5 37 37 0 120.494 -0.077 0.006 0.000 0.279
N1 C5 #6 C4 58 37 37 0 120.140 0.088 0.022 0.001 0.300
C4 C5 #6 N1 37 37 58 0 120.140 0.088 0.012 0.001 0.300
N1 C5 #6 H5 58 37 5 0 117.147 3.831 0.022 0.062 0.300
H5 C5 #6 N1 5 37 58 0 117.147 3.831 0.003 0.003 0.100
C4 C5 #6 H5 37 37 5 0 122.713 2.142 0.012 0.017 0.250
H5 C5 #6 C4 5 37 37 0 122.713 2.142 0.003 0.005 0.279
C6 N2 #7 C10 37 58 37 0 122.675 -0.035 0.030 -0.001 0.300
C10 N2 #7 C6 37 58 37 0 122.675 -0.035 0.022 -0.001 0.300
C6 N2 #7 H6 37 58 36 0 121.020 2.307 0.030 0.052 0.300
H6 N2 #7 C6 36 58 37 0 121.020 2.307 0.004 0.003 0.100
C10 N2 #7 H6 37 58 36 0 116.303 -2.410 0.022 -0.039 0.300
H6 N2 #7 C10 36 58 37 0 116.303 -2.410 0.004 -0.003 0.100
C1 C6 #8 N2 37 37 58 1 116.964 4.713 0.031 0.109 0.300
N2 C6 #8 C1 58 37 37 1 116.964 4.713 0.030 0.106 0.300
C1 C6 #8 C7 37 37 37 1 124.453 2.226 0.031 0.052 0.300
C7 C6 #8 C1 37 37 37 1 124.453 2.226 0.028 0.047 0.300
N2 C6 #8 C7 58 37 37 0 118.583 -1.469 0.030 -0.033 0.300
C7 C6 #8 N2 37 37 58 0 118.583 -1.469 0.028 -0.031 0.300
C6 C7 #9 C8 37 37 37 0 119.680 -0.297 0.028 0.009 -0.411
C8 C7 #9 C6 37 37 37 0 119.680 -0.297 0.019 0.006 -0.411
C6 C7 #9 H7 37 37 5 0 122.097 1.526 0.028 0.027 0.250
H7 C7 #9 C6 5 37 37 0 122.097 1.526 0.005 0.006 0.279
C8 C7 #9 H7 37 37 5 0 118.189 -2.382 0.019 -0.028 0.250
H7 C7 #9 C8 5 37 37 0 118.189 -2.382 0.005 -0.009 0.279
C7 C8 #10 C9 37 37 37 0 119.745 -0.232 0.019 0.005 -0.411
C9 C8 #10 C7 37 37 37 0 119.745 -0.232 0.015 0.004 -0.411
C7 C8 #10 H8 37 37 5 0 120.522 -0.049 0.019 -0.001 0.250
H8 C8 #10 C7 5 37 37 0 120.522 -0.049 0.008 0.000 0.279
C9 C8 #10 H8 37 37 5 0 119.728 -0.843 0.015 -0.008 0.250
H8 C8 #10 C9 5 37 37 0 119.728 -0.843 0.008 -0.005 0.279
C8 C9 #11 C10 37 37 37 0 119.173 -0.804 0.015 0.012 -0.411
C10 C9 #11 C8 37 37 37 0 119.173 -0.804 0.012 0.010 -0.411
C8 C9 #11 H9 37 37 5 0 120.333 -0.238 0.015 -0.002 0.250
H9 C9 #11 C8 5 37 37 0 120.333 -0.238 0.006 -0.001 0.279
C10 C9 #11 H9 37 37 5 0 120.493 -0.078 0.012 -0.001 0.250
H9 C9 #11 C10 5 37 37 0 120.493 -0.078 0.006 0.000 0.279
N2 C10 #12 C9 58 37 37 0 120.143 0.091 0.022 0.001 0.300
C9 C10 #12 N2 37 37 58 0 120.143 0.091 0.012 0.001 0.300
N2 C10 #12 H10 58 37 5 0 117.142 3.826 0.022 0.062 0.300
H10 C10 #12 N2 5 37 58 0 117.142 3.826 0.003 0.003 0.100
C9 C10 #12 H10 37 37 5 0 122.715 2.144 0.012 0.017 0.250
H10 C10 #12 C9 5 37 37 0 122.715 2.144 0.003 0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7452
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C5 H1 #13 37 58 37 36 0.478 0.000 0.025
C1 N1 H1 C5 #6 37 58 36 37 -0.469 0.000 0.025
C5 N1 H1 C1 #2 37 58 36 37 0.449 0.000 0.025
N1 C1 C2 C6 #8 58 37 37 37 0.260 0.000 0.035
N1 C1 C6 C2 #3 58 37 37 37 -0.256 0.000 0.035
C2 C1 C6 N1 #1 37 37 37 58 0.277 0.000 0.035
C1 C2 C3 H2 #14 37 37 37 5 1.829 0.001 0.015
C1 C2 H2 C3 #4 37 37 5 37 -1.875 0.001 0.015
C3 C2 H2 C1 #2 37 37 5 37 1.802 0.001 0.015
C2 C3 C4 H3 #15 37 37 37 5 0.686 0.000 0.015
C2 C3 H3 C4 #5 37 37 5 37 -0.691 0.000 0.015
C4 C3 H3 C2 #3 37 37 5 37 0.686 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 0.422 0.000 0.015
C3 C4 H4 C5 #6 37 37 5 37 -0.427 0.000 0.015
C5 C4 H4 C3 #4 37 37 5 37 0.428 0.000 0.015
N1 C5 C4 H5 #17 58 37 37 5 0.000 0.000 0.035
N1 C5 H5 C4 #5 58 37 5 37 0.000 0.000 0.035
C4 C5 H5 N1 #1 37 37 5 58 0.000 0.000 0.035
C6 N2 C10 H6 #18 37 58 37 36 0.493 0.000 0.025
C6 N2 H6 C10 #12 37 58 36 37 -0.484 0.000 0.025
C10 N2 H6 C6 #8 37 58 36 37 0.463 0.000 0.025
C1 C6 N2 C7 #9 37 37 58 37 0.265 0.000 0.035
C1 C6 C7 N2 #7 37 37 37 58 -0.287 0.000 0.035
N2 C6 C7 C1 #2 58 37 37 37 0.269 0.000 0.035
C6 C7 C8 H7 #19 37 37 37 5 1.820 0.001 0.015
C6 C7 H7 C8 #10 37 37 5 37 -1.866 0.001 0.015
C8 C7 H7 C6 #8 37 37 5 37 1.794 0.001 0.015
C7 C8 C9 H8 #20 37 37 37 5 0.689 0.000 0.015
C7 C8 H8 C9 #11 37 37 5 37 -0.695 0.000 0.015
C9 C8 H8 C7 #9 37 37 5 37 0.689 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.429 0.000 0.015
C8 C9 H9 C10 #12 37 37 5 37 -0.434 0.000 0.015
C10 C9 H9 C8 #10 37 37 5 37 0.434 0.000 0.015
N2 C10 C9 H10 #22 58 37 37 5 0.000 0.000 0.035
N2 C10 H10 C9 #11 58 37 5 37 0.000 0.000 0.035
C9 C10 H10 N2 #7 37 37 5 58 0.000 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0090
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #2 C2 #3 C3 58 37 37 37 0 0.328 0.000 0.000 7.000 0.000
N1 C1 #2 C2 #3 H2 58 37 37 5 0 -177.513 0.013 0.000 7.000 0.000
N1 C1 #2 C6 #8 N2 58 37 37 58 1 -138.370 0.883 0.000 2.000 0.000
N1 C1 #2 C6 #8 C7 58 37 37 37 1 41.952 0.894 0.000 2.000 0.000
N1 C5 #6 C4 #5 C3 58 37 37 37 0 0.293 0.000 0.000 7.000 0.000
N1 C5 #6 C4 #5 H4 58 37 37 5 0 179.803 0.000 0.000 7.000 0.000
C1 N1 #1 C5 #6 C4 37 58 37 37 0 -0.086 0.000 0.000 6.000 0.000
C1 N1 #1 C5 #6 H5 37 58 37 5 0 179.971 0.000 0.000 6.000 0.000
C1 C2 #3 C3 #4 C4 37 37 37 37 0 -0.126 0.000 0.000 7.000 0.000
C1 C2 #3 C3 #4 H3 37 37 37 5 0 -179.330 0.001 0.000 7.000 0.000
C1 C6 #8 N2 #7 C10 37 37 58 37 0 -179.941 0.000 0.000 6.000 0.000
C1 C6 #8 N2 #7 H6 37 37 58 36 0 0.634 0.001 0.000 6.000 0.000
C1 C6 #8 C7 #9 C8 37 37 37 37 0 -179.986 0.000 0.000 7.000 0.000
C1 C6 #8 C7 #9 H7 37 37 37 5 0 2.162 0.010 0.000 7.000 0.000
C2 C1 #2 N1 #1 C5 37 37 58 37 0 -0.226 0.000 0.000 6.000 0.000
C2 C1 #2 N1 #1 H1 37 37 58 36 0 -179.668 0.000 0.000 6.000 0.000
C2 C1 #2 C6 #8 N2 37 37 37 58 1 41.941 0.893 0.000 2.000 0.000
C2 C1 #2 C6 #8 C7 37 37 37 37 1 -137.738 0.905 0.000 2.000 0.000
C2 C3 #4 C4 #5 C5 37 37 37 37 0 -0.183 0.000 0.000 7.000 0.000
C2 C3 #4 C4 #5 H4 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000
C3 C2 #3 C1 #2 C6 37 37 37 37 0 -179.987 0.000 0.000 7.000 0.000
C3 C4 #5 C5 #6 H5 37 37 37 5 0 -179.768 0.000 0.000 7.000 0.000
C4 C3 #4 C2 #3 H2 37 37 37 5 0 177.800 0.010 0.000 7.000 0.000
C4 C5 #6 N1 #1 H1 37 37 58 36 0 179.381 0.001 0.000 6.000 0.000
C5 N1 #1 C1 #2 C6 37 58 37 37 0 -179.934 0.000 0.000 6.000 0.000
C5 C4 #5 C3 #4 H3 37 37 37 5 0 179.027 0.002 0.000 7.000 0.000
N2 C6 #8 C7 #9 C8 58 37 37 37 0 0.341 0.000 0.000 7.000 0.000
N2 C6 #8 C7 #9 H7 58 37 37 5 0 -177.511 0.013 0.000 7.000 0.000
N2 C10 #12 C9 #11 C8 58 37 37 37 0 0.286 0.000 0.000 7.000 0.000
N2 C10 #12 C9 #11 H9 58 37 37 5 0 179.789 0.000 0.000 7.000 0.000
C6 C1 #2 N1 #1 H1 37 37 58 36 0 0.624 0.001 0.000 6.000 0.000
C6 C1 #2 C2 #3 H2 37 37 37 5 0 2.172 0.010 0.000 7.000 0.000
C6 N2 #7 C10 #12 C9 37 58 37 37 0 -0.072 0.000 0.000 6.000 0.000
C6 N2 #7 C10 #12 H10 37 58 37 5 0 179.972 0.000 0.000 6.000 0.000
C6 C7 #9 C8 #10 C9 37 37 37 37 0 -0.131 0.000 0.000 7.000 0.000
C6 C7 #9 C8 #10 H8 37 37 37 5 0 -179.331 0.001 0.000 7.000 0.000
C7 C6 #8 N2 #7 C10 37 37 58 37 0 -0.243 0.000 0.000 6.000 0.000
C7 C6 #8 N2 #7 H6 37 37 58 36 0 -179.668 0.000 0.000 6.000 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.181 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 H9 37 37 37 5 0 -179.684 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H10 37 37 37 5 0 -179.760 0.000 0.000 7.000 0.000
C9 C8 #10 C7 #9 H7 37 37 37 5 0 177.804 0.010 0.000 7.000 0.000
C9 C10 #12 N2 #7 H6 37 37 58 36 0 179.378 0.001 0.000 6.000 0.000
C10 C9 #11 C8 #10 H8 37 37 37 5 0 179.025 0.002 0.000 7.000 0.000
H1 N1 #1 C5 #6 H5 36 58 37 5 0 -0.562 0.001 0.000 6.000 0.000
H2 C2 #3 C3 #4 H3 5 37 37 5 0 -1.404 0.004 0.000 7.000 0.000
H3 C3 #4 C4 #5 H4 5 37 37 5 0 -0.484 0.000 0.000 7.000 0.000
H4 C4 #5 C5 #6 H5 5 37 37 5 0 -0.258 0.000 0.000 7.000 0.000
H6 N2 #7 C10 #12 H10 36 58 37 5 0 -0.578 0.001 0.000 6.000 0.000
H7 C7 #9 C8 #10 H8 5 37 37 5 0 -1.395 0.004 0.000 7.000 0.000
H8 C8 #10 C9 #11 H9 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000
H9 C9 #11 C10 #12 H10 5 37 37 5 0 -0.258 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.6636
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
142.118 25.608 46.920 -21.312 112.936 3.574
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 N1 #1 2.741 2.671 4.087 -1.416 2.396 3.975 0.064
C4 #5 C1 #2 2.776 4.221 6.152 -1.931 -4.772 4.193 0.068
C5 #6 C2 #3 2.756 4.528 6.552 -2.024 -2.809 4.193 0.068
N2 #7 N1 #1 3.518 -0.066 0.127 -0.193 2.237 3.679 0.072
N2 #7 C2 #3 2.997 0.933 1.733 -0.800 2.195 3.975 0.064
N2 #7 C3 #4 4.341 -0.052 0.020 -0.072 2.031 3.975 0.064
C6 #8 C3 #4 3.793 -0.024 0.237 -0.261 -3.509 4.193 0.068
C6 #8 C4 #5 4.240 -0.067 0.059 -0.126 -4.191 4.193 0.068
C6 #8 C5 #6 3.676 0.026 0.345 -0.319 5.091 4.193 0.068
C7 #9 N1 #1 2.997 0.933 1.733 -0.800 2.195 3.975 0.064
C7 #9 C2 #3 3.738 -0.004 0.283 -0.287 1.479 4.193 0.068
C7 #9 C5 #6 4.313 -0.066 0.047 -0.113 -2.409 4.193 0.068
C8 #10 N1 #1 4.341 -0.052 0.020 -0.072 2.031 3.975 0.064
C8 #10 C1 #2 3.793 -0.024 0.237 -0.261 -3.509 4.193 0.068
C8 #10 N2 #7 2.741 2.671 4.087 -1.416 2.396 3.975 0.064
C9 #11 C1 #2 4.240 -0.067 0.059 -0.126 -4.191 4.193 0.068
C9 #11 C6 #8 2.776 4.221 6.152 -1.931 -4.772 4.193 0.068
C10 #12 C1 #2 3.676 0.026 0.345 -0.319 5.091 4.193 0.068
C10 #12 C2 #3 4.313 -0.066 0.047 -0.113 -2.409 4.193 0.068
C10 #12 C7 #9 2.756 4.528 6.552 -2.024 -2.809 4.193 0.068
H1 #13 C2 #3 3.312 -0.031 0.044 -0.075 -5.078 3.403 0.031
H1 #13 C4 #5 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H1 #13 C6 #8 2.584 0.413 0.785 -0.372 15.597 3.403 0.031
H1 #13 C7 #9 2.744 0.162 0.415 -0.253 -8.147 3.403 0.031
H2 #14 N1 #1 3.373 -0.033 0.038 -0.070 -1.953 3.409 0.033
H2 #14 C4 #5 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H2 #14 C5 #6 3.845 -0.024 0.021 -0.045 2.699 3.793 0.025
H2 #14 N2 #7 2.872 0.066 0.265 -0.200 -3.051 3.409 0.033
H2 #14 C6 #8 2.826 0.418 0.748 -0.330 4.690 3.793 0.025
H2 #14 C7 #9 4.060 -0.021 0.010 -0.031 -1.818 3.793 0.025
H2 #14 C10 #12 4.064 -0.021 0.010 -0.031 2.555 3.793 0.025
H3 #15 C1 #2 3.412 -0.006 0.092 -0.098 3.896 3.793 0.025
H3 #15 C5 #6 3.384 -0.002 0.101 -0.103 2.295 3.793 0.025
H3 #15 H2 #14 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H4 #16 N1 #1 3.358 -0.033 0.040 -0.072 -1.962 3.409 0.033
H4 #16 C1 #2 3.866 -0.024 0.019 -0.043 4.591 3.793 0.025
H4 #16 C2 #3 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #16 H3 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H5 #17 C1 #2 3.329 0.009 0.124 -0.115 3.992 3.793 0.025
H5 #17 C2 #3 3.842 -0.024 0.021 -0.045 -1.920 3.793 0.025
H5 #17 C3 #4 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H5 #17 H1 #13 2.298 0.074 0.223 -0.150 7.272 2.792 0.021
H5 #17 H4 #16 2.527 0.033 0.156 -0.123 2.174 2.970 0.022
H6 #18 C1 #2 2.584 0.413 0.785 -0.372 15.597 3.403 0.031
H6 #18 C2 #3 2.744 0.162 0.415 -0.253 -8.147 3.403 0.031
H6 #18 C7 #9 3.312 -0.031 0.044 -0.075 -5.078 3.403 0.031
H6 #18 C9 #11 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H6 #18 H2 #14 2.456 0.006 0.103 -0.097 9.083 2.792 0.021
H7 #19 N1 #1 2.872 0.066 0.265 -0.200 -3.051 3.409 0.033
H7 #19 C1 #2 2.826 0.418 0.748 -0.331 4.690 3.793 0.025
H7 #19 C2 #3 4.060 -0.021 0.010 -0.031 -1.818 3.793 0.025
H7 #19 C5 #6 4.063 -0.021 0.010 -0.031 2.555 3.793 0.025
H7 #19 N2 #7 3.373 -0.033 0.037 -0.070 -1.953 3.409 0.033
H7 #19 C9 #11 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H7 #19 C10 #12 3.845 -0.024 0.021 -0.045 2.699 3.793 0.025
H7 #19 H1 #13 2.456 0.006 0.103 -0.097 9.083 2.792 0.021
H8 #20 C6 #8 3.412 -0.006 0.092 -0.098 3.896 3.793 0.025
H8 #20 C10 #12 3.384 -0.002 0.101 -0.103 2.295 3.793 0.025
H8 #20 H7 #19 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H9 #21 N2 #7 3.358 -0.033 0.040 -0.072 -1.962 3.409 0.033
H9 #21 C6 #8 3.866 -0.024 0.019 -0.043 4.592 3.793 0.025
H9 #21 C7 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H9 #21 H8 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H10 #22 C6 #8 3.329 0.009 0.124 -0.115 3.992 3.793 0.025
H10 #22 C7 #9 3.842 -0.024 0.021 -0.045 -1.920 3.793 0.025
H10 #22 C8 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H10 #22 H6 #18 2.298 0.074 0.224 -0.150 7.272 2.792 0.021
H10 #22 H9 #21 2.527 0.033 0.156 -0.123 2.174 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE 981051406
New Structure Name/Conformational Index: BITNAT10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 9
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 1 2
EXOCYCLIC MULT BOND 6 5
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 10
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C5A C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 C5B N1 #7 N5B C7 #8 C5A
S1 #9 STHI N2 #10 NPYL C8 #11 C5A C9 #12 C5B
C10 #13 C5B N3 #14 N5A C11 #15 CR C12 #16 CR
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 63 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 64 N1 #7 66 C7 #8 63
S1 #9 44 N2 #10 39 C8 #11 63 C9 #12 64
C10 #13 64 N3 #14 65 C11 #15 1 C12 #16 1
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 C7 #8 0.000
S1 #9 0.000 N2 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 N3 #14 0.000 C11 #15 0.000 C12 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.040 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.150 C6 #6 0.227 N1 #7 -0.565 C7 #8 0.302
S1 #9 -0.080 N2 #10 0.646 C8 #11 -0.332 C9 #12 -0.150
C10 #13 0.108 N3 #14 -0.707 C11 #15 0.181 C12 #16 0.180
H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150
H5 #21 0.150 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.11955
Bond Stretching 3.00418
Angle Bending 5.17011
Out-of-Plane Bending 0.00000
Stretch-Bend -0.56407
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 43.09663
vdW Attraction -24.03284
Net vdW 19.06380
Electrostatic 38.44553
RMS gradient = 2.88E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 63 37 0 1.405 1.372 0.033 0.439 6.095
C1 #1 C6 #6 63 64 0 1.397 1.377 0.020 0.206 7.118
C1 #1 S1 #9 63 44 0 1.722 1.717 0.005 0.008 3.589
C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.226 5.573
C2 #2 H1 #17 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #3 C4 #4 37 37 0 1.391 1.374 0.017 0.117 5.573
C3 #3 H2 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.236 5.573
C4 #4 H3 #19 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #5 C6 #6 37 64 0 1.410 1.379 0.031 0.394 6.161
C5 #5 H4 #20 37 5 0 1.085 1.084 0.001 0.001 5.306
C6 #6 N1 #7 64 66 0 1.385 1.369 0.016 0.084 4.456
N1 #7 C7 #8 66 63 0 1.317 1.313 0.004 0.009 8.326
C7 #8 S1 #9 63 44 0 1.706 1.717 -0.011 0.034 3.589
C7 #8 N2 #10 63 39 1 1.406 1.369 0.037 0.564 6.137
N2 #10 C8 #11 39 63 0 1.390 1.364 0.026 0.284 6.301
N2 #10 N3 #14 39 65 0 1.364 1.339 0.025 0.228 5.513
C8 #11 C9 #12 63 64 0 1.378 1.377 0.001 0.001 7.118
C8 #11 C12 #16 63 1 0 1.484 1.471 0.013 0.055 4.481
C9 #12 C10 #13 64 64 0 1.407 1.418 -0.011 0.042 4.313
C9 #12 H5 #21 64 5 0 1.081 1.080 0.001 0.001 5.506
C10 #13 N3 #14 64 65 0 1.335 1.335 0.000 0.000 8.258
C10 #13 C11 #15 64 1 0 1.483 1.469 0.014 0.058 4.518
C11 #15 H6 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #15 H7 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #15 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #16 H9 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #16 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C12 #16 H11 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.0042
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 63 64 0 121.906 122.881 -0.975 0.014 0.679
C2 C1 #1 S1 37 63 44 0 129.140 133.930 -4.790 0.397 0.764
C6 C1 #1 S1 64 63 44 0 108.954 108.480 0.474 0.004 0.853
C1 C2 #2 C3 63 37 37 0 118.244 111.243 7.001 0.488 0.478
C1 C2 #2 H1 63 37 5 0 120.942 121.238 -0.296 0.001 0.702
C3 C2 #2 H1 37 37 5 0 120.814 120.571 0.243 0.001 0.563
C2 C3 #3 C4 37 37 37 0 120.861 119.977 0.884 0.011 0.669
C2 C3 #3 H2 37 37 5 0 119.450 120.571 -1.121 0.016 0.563
C4 C3 #3 H2 37 37 5 0 119.689 120.571 -0.882 0.010 0.563
C3 C4 #4 C5 37 37 37 0 120.439 119.977 0.462 0.003 0.669
C3 C4 #4 H3 37 37 5 0 119.953 120.571 -0.618 0.005 0.563
C5 C4 #4 H3 37 37 5 0 119.609 120.571 -0.962 0.012 0.563
C4 C5 #5 C6 37 37 64 0 119.844 112.567 7.277 0.466 0.423
C4 C5 #5 H4 37 37 5 0 120.617 120.571 0.046 0.000 0.563
C6 C5 #5 H4 64 37 5 0 119.539 121.446 -1.907 0.042 0.523
C1 C6 #6 C5 63 64 37 0 118.707 117.966 0.741 0.011 0.906
C1 C6 #6 N1 63 64 66 0 115.434 111.621 3.813 0.322 1.038
C5 C6 #6 N1 37 64 66 0 125.859 130.337 -4.478 0.383 0.845
C6 N1 #7 C7 64 66 63 0 109.230 103.779 5.451 0.756 1.206
N1 C7 #8 S1 66 63 44 0 116.603 114.516 2.087 0.080 0.854
N1 C7 #8 N2 66 63 39 1 123.437 120.834 2.603 0.160 1.095
S1 C7 #8 N2 44 63 39 1 119.960 114.126 5.834 0.819 1.144
C1 S1 #9 C7 63 44 63 0 89.779 88.495 1.284 0.070 1.962
C7 N2 #10 C8 63 39 63 1 129.167 128.078 1.089 0.023 0.887
C7 N2 #10 N3 63 39 65 1 119.799 117.990 1.809 0.081 1.146
C8 N2 #10 N3 63 39 65 0 111.034 112.087 -1.053 0.031 1.284
N2 C8 #11 C9 39 63 64 0 106.480 107.255 -0.775 0.011 0.813
N2 C8 #11 C12 39 63 1 0 123.746 121.832 1.914 0.074 0.935
C9 C8 #11 C12 64 63 1 0 129.774 131.378 -1.604 0.042 0.737
C8 C9 #12 C10 63 64 64 0 105.368 108.239 -2.871 0.160 0.866
C8 C9 #12 H5 63 64 5 0 126.779 126.170 0.609 0.004 0.501
C10 C9 #12 H5 64 64 5 0 127.852 127.405 0.447 0.002 0.546
C9 C10 #13 N3 64 64 65 0 111.803 113.570 -1.767 0.063 0.916
C9 C10 #13 C11 64 64 1 0 128.090 128.061 0.029 0.000 0.766
N3 C10 #13 C11 65 64 1 0 120.107 120.640 -0.533 0.006 0.963
N2 N3 #14 C10 39 65 64 0 105.314 101.550 3.764 0.526 1.738
C10 C11 #15 H6 64 1 5 0 110.535 110.457 0.078 0.000 0.622
C10 C11 #15 H7 64 1 5 0 110.540 110.457 0.083 0.000 0.622
C10 C11 #15 H8 64 1 5 0 111.146 110.457 0.689 0.006 0.622
H6 C11 #15 H7 5 1 5 0 108.491 108.836 -0.345 0.001 0.516
H6 C11 #15 H8 5 1 5 0 108.011 108.836 -0.825 0.008 0.516
H7 C11 #15 H8 5 1 5 0 108.017 108.836 -0.819 0.008 0.516
C8 C12 #16 H9 63 1 5 0 110.990 110.467 0.523 0.004 0.621
C8 C12 #16 H10 63 1 5 0 110.633 110.467 0.166 0.000 0.621
C8 C12 #16 H11 63 1 5 0 110.988 110.467 0.521 0.004 0.621
H9 C12 #16 H10 5 1 5 0 107.464 108.836 -1.372 0.021 0.516
H9 C12 #16 H11 5 1 5 0 109.175 108.836 0.339 0.001 0.516
H10 C12 #16 H11 5 1 5 0 107.458 108.836 -1.378 0.022 0.516
TOTAL ANGLE STRAIN ENERGY = 5.1701
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 63 64 0 121.906 -0.975 0.033 0.004 -0.045
C6 C1 #1 C2 64 63 37 0 121.906 -0.975 0.020 -0.025 0.497
C2 C1 #1 S1 37 63 44 0 129.140 -4.790 0.033 -0.118 0.300
S1 C1 #1 C2 44 63 37 0 129.140 -4.790 0.005 -0.033 0.500
C6 C1 #1 S1 64 63 44 0 108.954 0.474 0.020 0.010 0.426
S1 C1 #1 C6 44 63 64 0 108.954 0.474 0.005 0.004 0.581
C1 C2 #2 C3 63 37 37 0 118.244 7.001 0.033 -0.124 -0.215
C3 C2 #2 C1 37 37 63 0 118.244 7.001 0.024 -0.074 -0.173
C1 C2 #2 H1 63 37 5 0 120.942 -0.296 0.033 -0.011 0.434
H1 C2 #2 C1 5 37 63 0 120.942 -0.296 0.002 0.000 0.216
C3 C2 #2 H1 37 37 5 0 120.814 0.243 0.024 0.004 0.250
H1 C2 #2 C3 5 37 37 0 120.814 0.243 0.002 0.000 0.279
C2 C3 #3 C4 37 37 37 0 120.861 0.884 0.024 -0.022 -0.411
C4 C3 #3 C2 37 37 37 0 120.861 0.884 0.017 -0.016 -0.411
C2 C3 #3 H2 37 37 5 0 119.450 -1.121 0.024 -0.017 0.250
H2 C3 #3 C2 5 37 37 0 119.450 -1.121 0.004 -0.003 0.279
C4 C3 #3 H2 37 37 5 0 119.689 -0.882 0.017 -0.010 0.250
H2 C3 #3 C4 5 37 37 0 119.689 -0.882 0.004 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 120.439 0.462 0.017 -0.008 -0.411
C5 C4 #4 C3 37 37 37 0 120.439 0.462 0.025 -0.012 -0.411
C3 C4 #4 H3 37 37 5 0 119.953 -0.618 0.017 -0.007 0.250
H3 C4 #4 C3 5 37 37 0 119.953 -0.618 0.004 -0.002 0.279
C5 C4 #4 H3 37 37 5 0 119.609 -0.962 0.025 -0.015 0.250
H3 C4 #4 C5 5 37 37 0 119.609 -0.962 0.004 -0.002 0.279
C4 C5 #5 C6 37 37 64 0 119.844 7.277 0.025 -0.104 -0.229
C6 C5 #5 C4 64 37 37 0 119.844 7.277 0.031 -0.129 -0.229
C4 C5 #5 H4 37 37 5 0 120.617 0.046 0.025 0.001 0.250
H4 C5 #5 C4 5 37 37 0 120.617 0.046 0.001 0.000 0.279
C6 C5 #5 H4 64 37 5 0 119.539 -1.907 0.031 -0.054 0.364
H4 C5 #5 C6 5 37 64 0 119.539 -1.907 0.001 -0.001 0.167
C1 C6 #6 C5 63 64 37 0 118.707 0.741 0.020 0.011 0.299
C5 C6 #6 C1 37 64 63 0 118.707 0.741 0.031 0.003 0.059
C1 C6 #6 N1 63 64 66 0 115.434 3.813 0.020 0.034 0.171
N1 C6 #6 C1 66 64 63 0 115.434 3.813 0.016 0.012 0.078
C5 C6 #6 N1 37 64 66 0 125.859 -4.478 0.031 -0.104 0.300
N1 C6 #6 C5 66 64 37 0 125.859 -4.478 0.016 -0.055 0.300
C6 N1 #7 C7 64 66 63 0 109.230 5.451 0.016 -0.039 -0.173
C7 N1 #7 C6 63 66 64 0 109.230 5.451 0.004 0.011 0.213
N1 C7 #8 S1 66 63 44 0 116.603 2.087 0.004 0.007 0.365
S1 C7 #8 N1 44 63 66 0 116.603 2.087 -0.011 -0.032 0.542
N1 C7 #8 N2 66 63 39 1 123.437 2.603 0.004 0.008 0.300
N2 C7 #8 N1 39 63 66 1 123.437 2.603 0.037 0.073 0.300
S1 C7 #8 N2 44 63 39 1 119.960 5.834 -0.011 -0.083 0.500
N2 C7 #8 S1 39 63 44 1 119.960 5.834 0.037 0.163 0.300
C1 S1 #9 C7 63 44 63 0 89.779 1.284 0.005 0.010 0.591
C7 S1 #9 C1 63 44 63 0 89.779 1.284 -0.011 -0.022 0.591
C7 N2 #10 C8 63 39 63 1 129.167 1.089 0.037 0.030 0.300
C8 N2 #10 C7 63 39 63 1 129.167 1.089 0.026 0.021 0.300
C7 N2 #10 N3 63 39 65 1 119.799 1.809 0.037 0.051 0.300
N3 N2 #10 C7 65 39 63 1 119.799 1.809 0.025 0.033 0.300
C8 N2 #10 N3 63 39 65 0 111.034 -1.053 0.026 -0.050 0.741
N3 N2 #10 C8 65 39 63 0 111.034 -1.053 0.025 -0.033 0.506
N2 C8 #11 C9 39 63 64 0 106.480 -0.775 0.026 -0.021 0.422
C9 C8 #11 N2 64 63 39 0 106.480 -0.775 0.001 -0.001 0.409
N2 C8 #11 C12 39 63 1 0 123.746 1.914 0.026 0.037 0.300
C12 C8 #11 N2 1 63 39 0 123.746 1.914 0.013 0.019 0.300
C9 C8 #11 C12 64 63 1 0 129.774 -1.604 0.001 -0.002 0.300
C12 C8 #11 C9 1 63 64 0 129.774 -1.604 0.013 -0.016 0.300
C8 C9 #12 C10 63 64 64 0 105.368 -2.871 0.001 -0.002 0.206
C10 C9 #12 C8 64 64 63 0 105.368 -2.871 -0.011 0.002 0.030
C8 C9 #12 H5 63 64 5 0 126.779 0.609 0.001 0.001 0.345
H5 C9 #12 C8 5 64 63 0 126.779 0.609 0.001 0.000 0.086
C10 C9 #12 H5 64 64 5 0 127.852 0.447 -0.011 -0.005 0.369
H5 C9 #12 C10 5 64 64 0 127.852 0.447 0.001 0.000 0.085
C9 C10 #13 N3 64 64 65 0 111.803 -1.767 -0.011 0.004 0.079
N3 C10 #13 C9 65 64 64 0 111.803 -1.767 0.000 0.000 0.403
C9 C10 #13 C11 64 64 1 0 128.090 0.029 -0.011 0.000 0.300
C11 C10 #13 C9 1 64 64 0 128.090 0.029 0.014 0.000 0.300
N3 C10 #13 C11 65 64 1 0 120.107 -0.533 0.000 0.000 0.300
C11 C10 #13 N3 1 64 65 0 120.107 -0.533 0.014 -0.005 0.300
N2 N3 #14 C10 39 65 64 0 105.314 3.764 0.025 0.123 0.528
C10 N3 #14 N2 64 65 39 0 105.314 3.764 0.000 0.001 0.644
C10 C11 #15 H6 64 1 5 0 110.535 0.078 0.014 0.001 0.300
H6 C11 #15 C10 5 1 64 0 110.535 0.078 0.002 0.000 0.100
C10 C11 #15 H7 64 1 5 0 110.540 0.083 0.014 0.001 0.300
H7 C11 #15 C10 5 1 64 0 110.540 0.083 0.002 0.000 0.100
C10 C11 #15 H8 64 1 5 0 111.146 0.689 0.014 0.007 0.300
H8 C11 #15 C10 5 1 64 0 111.146 0.689 0.002 0.000 0.100
H6 C11 #15 H7 5 1 5 0 108.491 -0.345 0.002 0.000 0.115
H7 C11 #15 H6 5 1 5 0 108.491 -0.345 0.002 0.000 0.115
H6 C11 #15 H8 5 1 5 0 108.011 -0.825 0.002 0.000 0.115
H8 C11 #15 H6 5 1 5 0 108.011 -0.825 0.002 0.000 0.115
H7 C11 #15 H8 5 1 5 0 108.017 -0.819 0.002 0.000 0.115
H8 C11 #15 H7 5 1 5 0 108.017 -0.819 0.002 0.000 0.115
C8 C12 #16 H9 63 1 5 0 110.990 0.523 0.013 0.005 0.300
H9 C12 #16 C8 5 1 63 0 110.990 0.523 0.001 0.000 0.100
C8 C12 #16 H10 63 1 5 0 110.633 0.166 0.013 0.002 0.300
H10 C12 #16 C8 5 1 63 0 110.633 0.166 0.002 0.000 0.100
C8 C12 #16 H11 63 1 5 0 110.988 0.521 0.013 0.005 0.300
H11 C12 #16 C8 5 1 63 0 110.988 0.521 0.001 0.000 0.100
H9 C12 #16 H10 5 1 5 0 107.464 -1.372 0.001 -0.001 0.115
H10 C12 #16 H9 5 1 5 0 107.464 -1.372 0.002 -0.001 0.115
H9 C12 #16 H11 5 1 5 0 109.175 0.339 0.001 0.000 0.115
H11 C12 #16 H9 5 1 5 0 109.175 0.339 0.001 0.000 0.115
H10 C12 #16 H11 5 1 5 0 107.458 -1.378 0.002 -0.001 0.115
H11 C12 #16 H10 5 1 5 0 107.458 -1.378 0.001 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5641
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 S1 #9 37 63 64 44 0.000 0.000 0.050
C2 C1 S1 C6 #6 37 63 44 64 0.000 0.000 0.050
C6 C1 S1 C2 #2 64 63 44 37 0.000 0.000 0.050
C1 C2 C3 H1 #17 63 37 37 5 0.000 0.000 0.008
C1 C2 H1 C3 #3 63 37 5 37 0.000 0.000 0.008
C3 C2 H1 C1 #1 37 37 5 63 0.000 0.000 0.008
C2 C3 C4 H2 #18 37 37 37 5 0.000 0.000 0.015
C2 C3 H2 C4 #4 37 37 5 37 0.000 0.000 0.015
C4 C3 H2 C2 #2 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H3 #19 37 37 37 5 0.000 0.000 0.015
C3 C4 H3 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H3 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H4 #20 37 37 64 5 0.000 0.000 0.012
C4 C5 H4 C6 #6 37 37 5 64 0.000 0.000 0.012
C6 C5 H4 C4 #4 64 37 5 37 0.000 0.000 0.012
C1 C6 C5 N1 #7 63 64 37 66 0.000 0.000 0.040
C1 C6 N1 C5 #5 63 64 66 37 0.000 0.000 0.040
C5 C6 N1 C1 #1 37 64 66 63 0.000 0.000 0.040
N1 C7 S1 N2 #10 66 63 44 39 0.000 0.000 0.050
N1 C7 N2 S1 #9 66 63 39 44 0.000 0.000 0.050
S1 C7 N2 N1 #7 44 63 39 66 0.000 0.000 0.050
C7 N2 C8 N3 #14 63 39 63 65 0.000 0.000 0.020
C7 N2 N3 C8 #11 63 39 65 63 0.000 0.000 0.020
C8 N2 N3 C7 #8 63 39 65 63 0.000 0.000 0.020
N2 C8 C9 C12 #16 39 63 64 1 0.000 0.000 0.050
N2 C8 C12 C9 #12 39 63 1 64 0.000 0.000 0.050
C9 C8 C12 N2 #10 64 63 1 39 0.000 0.000 0.050
C8 C9 C10 H5 #21 63 64 64 5 0.000 0.000 0.006
C8 C9 H5 C10 #13 63 64 5 64 0.000 0.000 0.006
C10 C9 H5 C8 #11 64 64 5 63 0.000 0.000 0.006
C9 C10 N3 C11 #15 64 64 65 1 0.000 0.000 0.040
C9 C10 C11 N3 #14 64 64 1 65 0.000 0.000 0.040
N3 C10 C11 C9 #12 65 64 1 64 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 63 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 H2 63 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 63 64 37 37 0 0.001 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H4 63 64 37 5 0 179.999 0.000 0.000 7.000 0.000
C1 C6 #6 N1 #7 C7 63 64 66 63 0 0.005 0.000 0.000 7.000 0.000
C1 S1 #9 C7 #8 N1 63 44 63 66 0 0.004 0.000 0.000 7.000 0.000
C1 S1 #9 C7 #8 N2 63 44 63 39 0 -180.000 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 63 64 37 0 0.000 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 N1 37 63 64 66 0 179.996 0.000 0.000 7.000 0.000
C2 C1 #1 S1 #9 C7 37 63 44 63 0 -179.999 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H3 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 63 64 0 0.001 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 S1 37 37 63 44 0 179.999 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 64 0 -0.004 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 N1 37 37 64 66 0 -179.994 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H2 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C5 C6 #6 C1 #1 S1 37 64 63 44 0 -179.998 0.000 0.000 7.000 0.000
C5 C6 #6 N1 #7 C7 37 64 66 63 0 -179.999 0.000 0.000 7.000 0.000
C6 C1 #1 C2 #2 H1 64 63 37 5 0 180.000 0.000 0.000 7.000 0.000
C6 C1 #1 S1 #9 C7 64 63 44 63 0 -0.001 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H3 64 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C6 N1 #7 C7 #8 S1 64 66 63 44 0 -0.006 0.000 0.000 7.000 0.000
C6 N1 #7 C7 #8 N2 64 66 63 39 0 179.998 0.000 0.000 7.000 0.000
N1 C6 #6 C1 #1 S1 66 64 63 44 0 -0.002 0.000 0.000 7.000 0.000
N1 C6 #6 C5 #5 H4 66 64 37 5 0 0.004 0.000 0.000 7.000 0.000
N1 C7 #8 N2 #10 C8 66 63 39 63 1 -0.003 0.000 0.000 6.000 0.000
N1 C7 #8 N2 #10 N3 66 63 39 65 1 179.997 0.000 0.000 6.000 0.000
C7 N2 #10 C8 #11 C9 63 39 63 64 0 180.000 0.000 0.000 4.000 0.000
C7 N2 #10 C8 #11 C12 63 39 63 1 0 0.002 0.000 0.000 4.000 0.000
C7 N2 #10 N3 #14 C10 63 39 65 64 0 180.000 0.000 0.000 4.000 0.000
S1 C1 #1 C2 #2 H1 44 63 37 5 0 -0.003 0.000 0.000 7.000 0.000
S1 C7 #8 N2 #10 C8 44 63 39 63 1 -179.999 0.000 0.000 6.000 0.000
S1 C7 #8 N2 #10 N3 44 63 39 65 1 0.001 0.000 0.000 6.000 0.000
N2 C8 #11 C9 #12 C10 39 63 64 64 0 0.001 0.000 0.000 7.000 0.000
N2 C8 #11 C9 #12 H5 39 63 64 5 0 179.999 0.000 0.000 7.000 0.000
N2 C8 #11 C12 #16 H9 39 63 1 5 0 60.798 0.000 0.000 0.000 0.000
N2 C8 #11 C12 #16 H10 39 63 1 5 0 -179.997 0.000 0.000 0.000 0.000
N2 C8 #11 C12 #16 H11 39 63 1 5 0 -60.801 0.000 0.000 0.000 0.000
N2 N3 #14 C10 #13 C9 39 65 64 64 0 0.000 0.000 0.000 7.000 0.000
N2 N3 #14 C10 #13 C11 39 65 64 1 0 179.998 0.000 0.000 7.000 0.000
C8 N2 #10 N3 #14 C10 63 39 65 64 0 0.000 0.000 0.000 4.000 0.000
C8 C9 #12 C10 #13 N3 63 64 64 65 0 -0.001 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 C11 63 64 64 1 0 -179.999 0.000 0.000 7.000 0.000
C9 C8 #11 N2 #10 N3 64 63 39 65 0 -0.001 0.000 0.000 4.000 0.000
C9 C8 #11 C12 #16 H9 64 63 1 5 0 -119.199 0.000 0.000 0.000 0.000
C9 C8 #11 C12 #16 H10 64 63 1 5 0 0.006 0.000 0.000 0.000 0.000
C9 C8 #11 C12 #16 H11 64 63 1 5 0 119.201 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H6 64 64 1 5 0 -119.932 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H7 64 64 1 5 0 119.935 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H8 64 64 1 5 0 -0.004 0.000 0.000 0.000 0.000
C10 C9 #12 C8 #11 C12 64 64 63 1 0 179.999 0.000 0.000 7.000 0.000
N3 N2 #10 C8 #11 C12 65 39 63 1 0 -179.999 0.000 0.000 4.000 0.000
N3 C10 #13 C9 #12 H5 65 64 64 5 0 -179.998 0.000 0.000 7.000 0.000
N3 C10 #13 C11 #15 H6 65 64 1 5 0 60.071 0.000 0.000 0.000 0.000
N3 C10 #13 C11 #15 H7 65 64 1 5 0 -60.063 0.000 0.000 0.000 0.000
N3 C10 #13 C11 #15 H8 65 64 1 5 0 179.998 0.000 0.000 0.000 0.000
C11 C10 #13 C9 #12 H5 1 64 64 5 0 0.004 0.000 0.000 7.000 0.000
C12 C8 #11 C9 #12 H5 1 63 64 5 0 -0.004 0.000 0.000 7.000 0.000
H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H2 C3 #3 C4 #4 H3 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
H3 C4 #4 C5 #5 H4 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
57.509 19.064 43.097 -24.033 38.446 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.777 4.209 6.137 -1.928 -0.529 4.193 0.068
C5 #5 C2 #2 2.817 3.660 5.420 -1.760 1.954 4.193 0.068
C6 #6 C3 #3 2.805 3.817 5.625 -1.808 -2.973 4.193 0.068
N1 #7 C2 #2 3.668 -0.043 0.163 -0.206 5.681 3.955 0.063
N1 #7 C3 #3 4.186 -0.056 0.030 -0.087 6.647 3.955 0.063
N1 #7 C4 #4 3.738 -0.053 0.129 -0.182 5.576 3.955 0.063
C7 #8 C2 #2 3.819 -0.031 0.218 -0.249 -2.917 4.193 0.068
C7 #8 C3 #3 4.713 -0.048 0.015 -0.063 -3.159 4.193 0.068
C7 #8 C4 #4 4.616 -0.053 0.019 -0.072 -3.225 4.193 0.068
C7 #8 C5 #5 3.562 0.108 0.499 -0.392 -3.125 4.193 0.068
S1 #9 C3 #3 4.067 -0.117 0.259 -0.377 0.726 4.286 0.134
S1 #9 C4 #4 4.483 -0.124 0.075 -0.199 0.879 4.286 0.134
S1 #9 C5 #5 3.892 -0.055 0.446 -0.501 0.758 4.286 0.134
N2 #10 C1 #1 3.796 -0.047 0.178 -0.226 1.672 4.095 0.069
N2 #10 C6 #6 3.557 0.047 0.392 -0.345 10.129 4.095 0.069
C8 #11 C6 #6 4.364 -0.064 0.041 -0.104 -5.668 4.193 0.068
C8 #11 N1 #7 3.009 0.807 1.546 -0.739 15.260 3.955 0.063
C8 #11 S1 #9 4.045 -0.113 0.278 -0.390 1.613 4.286 0.134
C9 #12 N1 #7 4.317 -0.051 0.020 -0.071 6.448 3.955 0.063
C9 #12 C7 #8 3.597 0.078 0.446 -0.368 -3.094 4.193 0.068
C9 #12 S1 #9 4.850 -0.092 0.027 -0.119 0.813 4.286 0.134
C10 #13 N1 #7 4.541 -0.040 0.010 -0.051 -4.408 3.955 0.063
C10 #13 C7 #8 3.482 0.195 0.649 -0.454 2.297 4.193 0.068
C10 #13 S1 #9 4.275 -0.134 0.138 -0.272 -0.662 4.286 0.134
N3 #14 C1 #1 4.461 -0.053 0.020 -0.073 -2.081 4.055 0.068
N3 #14 C6 #6 4.584 -0.047 0.014 -0.061 -11.507 4.055 0.068
N3 #14 N1 #7 3.619 -0.066 0.117 -0.183 27.119 3.767 0.070
N3 #14 S1 #9 2.950 4.009 6.412 -2.403 4.694 4.162 0.130
C11 #15 N2 #10 3.563 -0.017 0.262 -0.279 8.055 3.961 0.070
C11 #15 C8 #11 3.667 -0.017 0.248 -0.265 -4.022 4.075 0.067
C12 #16 C6 #6 4.284 -0.061 0.035 -0.096 3.133 4.075 0.067
C12 #16 N1 #7 2.928 0.709 1.433 -0.724 -11.346 3.795 0.067
C12 #16 C7 #8 3.106 0.835 1.608 -0.773 4.292 4.075 0.067
C12 #16 S1 #9 4.804 -0.082 0.021 -0.103 -0.985 4.180 0.128
C12 #16 C10 #13 3.678 -0.021 0.239 -0.259 1.296 4.075 0.067
C12 #16 N3 #14 3.687 -0.058 0.149 -0.206 -8.479 3.914 0.070
H1 #17 C4 #4 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H1 #17 C5 #5 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H1 #17 C6 #6 3.433 -0.009 0.085 -0.094 2.437 3.793 0.025
H1 #17 S1 #9 3.077 0.375 0.809 -0.434 -0.956 3.929 0.044
H2 #18 C1 #1 3.395 -0.004 0.098 -0.101 0.434 3.793 0.025
H2 #18 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H2 #18 C6 #6 3.894 -0.024 0.018 -0.041 2.870 3.793 0.025
H2 #18 H1 #17 2.490 0.049 0.185 -0.136 2.207 2.970 0.022
H3 #19 C1 #1 3.865 -0.024 0.019 -0.043 0.509 3.793 0.025
H3 #19 C2 #2 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H3 #19 C6 #6 3.415 -0.006 0.091 -0.097 2.450 3.793 0.025
H3 #19 H2 #18 2.473 0.058 0.199 -0.142 2.221 2.970 0.022
H4 #20 C1 #1 3.399 -0.004 0.096 -0.100 0.433 3.793 0.025
H4 #20 C2 #2 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H4 #20 C3 #3 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025
H4 #20 N1 #7 2.762 0.125 0.369 -0.243 -7.510 3.368 0.034
H4 #20 C7 #8 4.023 -0.022 0.011 -0.033 3.694 3.793 0.025
H4 #20 H3 #19 2.489 0.050 0.186 -0.136 2.207 2.970 0.022
H5 #21 N2 #10 3.270 -0.007 0.106 -0.113 7.265 3.633 0.028
H5 #21 N3 #14 3.312 -0.021 0.075 -0.096 -7.854 3.563 0.030
H5 #21 C11 #15 3.001 0.073 0.256 -0.183 2.216 3.599 0.028
H5 #21 C12 #16 2.988 0.081 0.269 -0.188 2.213 3.599 0.028
H6 #22 C9 #12 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H6 #22 N3 #14 2.763 0.290 0.599 -0.309 0.000 3.563 0.030
H7 #23 C9 #12 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H7 #23 N3 #14 2.763 0.290 0.599 -0.309 0.000 3.563 0.030
H8 #24 C8 #11 4.041 -0.022 0.011 -0.032 0.000 3.793 0.025
H8 #24 C9 #12 2.746 0.593 0.989 -0.396 0.000 3.793 0.025
H8 #24 N3 #14 3.350 -0.024 0.065 -0.089 0.000 3.563 0.030
H8 #24 H5 #21 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022
H9 #25 C6 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H9 #25 N1 #7 2.714 0.176 0.449 -0.273 0.000 3.368 0.034
H9 #25 C7 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025
H9 #25 N2 #10 2.871 0.208 0.469 -0.262 0.000 3.633 0.028
H9 #25 C9 #12 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
H10 #26 N2 #10 3.426 -0.024 0.060 -0.083 0.000 3.633 0.028
H10 #26 C9 #12 2.752 0.578 0.969 -0.391 0.000 3.793 0.025
H10 #26 H5 #21 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022
H11 #27 C6 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H11 #27 N1 #7 2.714 0.176 0.448 -0.273 0.000 3.368 0.034
H11 #27 C7 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025
H11 #27 N2 #10 2.871 0.208 0.469 -0.262 0.000 3.633 0.028
H11 #27 C9 #12 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE) 981051406
New Structure Name/Conformational Index: BIYBIU10
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 12
PI PAIR ON SP2-N 11
SUBRING 2 has 8 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C23 #1 CB C24 #2 CB C25 #3 CB C26 #4 CB
C27 #5 CB C28 #6 CB C29 #7 CB C30 #8 CB
C31 #9 CB C32 #10 CB N1 #11 NC=C S1 #12 S
C21 #13 CB C22 #14 CB H25 #15 HC H26 #16 HC
H27 #17 HC H29 #18 HC H30 #19 HC H31 #20 HC
H10 #21 HNCC H1 #22 HC H2 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C23 #1 37 C24 #2 37 C25 #3 37 C26 #4 37
C27 #5 37 C28 #6 37 C29 #7 37 C30 #8 37
C31 #9 37 C32 #10 37 N1 #11 40 S1 #12 15
C21 #13 37 C22 #14 37 H25 #15 5 H26 #16 5
H27 #17 5 H29 #18 5 H30 #19 5 H31 #20 5
H10 #21 28 H1 #22 5 H2 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C23 #1 0.000 C24 #2 0.000 C25 #3 0.000 C26 #4 0.000
C27 #5 0.000 C28 #6 0.000 C29 #7 0.000 C30 #8 0.000
C31 #9 0.000 C32 #10 0.000 N1 #11 0.000 S1 #12 0.000
C21 #13 0.000 C22 #14 0.000 H25 #15 0.000 H26 #16 0.000
H27 #17 0.000 H29 #18 0.000 H30 #19 0.000 H31 #20 0.000
H10 #21 0.000 H1 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C23 #1 0.100 C24 #2 0.102 C25 #3 -0.150 C26 #4 -0.150
C27 #5 -0.150 C28 #6 -0.150 C29 #7 -0.150 C30 #8 -0.150
C31 #9 -0.150 C32 #10 -0.150 N1 #11 -0.600 S1 #12 -0.203
C21 #13 0.102 C22 #14 0.100 H25 #15 0.150 H26 #16 0.150
H27 #17 0.150 H29 #18 0.150 H30 #19 0.150 H31 #20 0.150
H10 #21 0.400 H1 #22 0.150 H2 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 51.30023
Bond Stretching 3.33575
Angle Bending 3.58162
Out-of-Plane Bending -0.02164
Stretch-Bend -0.31938
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 8.63438
Total Torsion 8.63438
Nonbonded
vdW Repulsion 57.65243
vdW Attraction -26.42796
Net vdW 31.22447
Electrostatic 4.86502
RMS gradient = 3.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C23 #1 C24 #2 37 37 0 1.405 1.374 0.031 0.365 5.573
C23 #1 C28 #6 37 37 0 1.405 1.374 0.031 0.354 5.573
C23 #1 N1 #11 37 40 0 1.406 1.398 0.008 0.030 6.168
C24 #2 C25 #3 37 37 0 1.404 1.374 0.030 0.331 5.573
C24 #2 S1 #12 37 15 0 1.785 1.765 0.020 0.100 3.565
C25 #3 C26 #4 37 37 0 1.395 1.374 0.021 0.168 5.573
C25 #3 H25 #15 37 5 0 1.088 1.084 0.004 0.005 5.306
C26 #4 C27 #5 37 37 0 1.390 1.374 0.016 0.105 5.573
C26 #4 H26 #16 37 5 0 1.087 1.084 0.003 0.003 5.306
C27 #5 C28 #6 37 37 0 1.396 1.374 0.022 0.189 5.573
C27 #5 H27 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C28 #6 H1 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C29 #7 C30 #8 37 37 0 1.396 1.374 0.022 0.188 5.573
C29 #7 C22 #14 37 37 0 1.405 1.374 0.031 0.356 5.573
C29 #7 H29 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C30 #8 C31 #9 37 37 0 1.390 1.374 0.016 0.105 5.573
C30 #8 H30 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C31 #9 C32 #10 37 37 0 1.395 1.374 0.021 0.168 5.573
C31 #9 H31 #20 37 5 0 1.087 1.084 0.003 0.003 5.306
C32 #10 C21 #13 37 37 0 1.404 1.374 0.030 0.329 5.573
C32 #10 H2 #23 37 5 0 1.088 1.084 0.004 0.005 5.306
N1 #11 C22 #14 40 37 0 1.406 1.398 0.008 0.030 6.168
N1 #11 H10 #21 40 28 0 1.011 1.018 -0.007 0.022 6.576
S1 #12 C21 #13 15 37 0 1.785 1.765 0.020 0.100 3.565
C21 #13 C22 #14 37 37 0 1.405 1.374 0.031 0.366 5.573
TOTAL BOND STRAIN ENERGY = 3.3358
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C24 C23 #1 C28 37 37 37 0 118.808 119.977 -1.169 0.020 0.669
C24 C23 #1 N1 37 37 40 0 122.282 121.633 0.649 0.010 1.045
C28 C23 #1 N1 37 37 40 0 118.799 121.633 -2.834 0.188 1.045
C23 C24 #2 C25 37 37 37 0 119.740 119.977 -0.237 0.001 0.669
C23 C24 #2 S1 37 37 15 0 122.823 121.037 1.786 0.052 0.755
C25 C24 #2 S1 37 37 15 0 117.437 121.037 -3.600 0.220 0.755
C24 C25 #3 C26 37 37 37 0 120.729 119.977 0.752 0.008 0.669
C24 C25 #3 H25 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C26 C25 #3 H25 37 37 5 0 119.001 120.571 -1.570 0.031 0.563
C25 C26 #4 C27 37 37 37 0 119.766 119.977 -0.211 0.001 0.669
C25 C26 #4 H26 37 37 5 0 120.004 120.571 -0.567 0.004 0.563
C27 C26 #4 H26 37 37 5 0 120.229 120.571 -0.342 0.001 0.563
C26 C27 #5 C28 37 37 37 0 119.880 119.977 -0.097 0.000 0.669
C26 C27 #5 H27 37 37 5 0 120.090 120.571 -0.481 0.003 0.563
C28 C27 #5 H27 37 37 5 0 120.029 120.571 -0.542 0.004 0.563
C23 C28 #6 C27 37 37 37 0 121.054 119.977 1.077 0.017 0.669
C23 C28 #6 H1 37 37 5 0 120.221 120.571 -0.350 0.002 0.563
C27 C28 #6 H1 37 37 5 0 118.725 120.571 -1.846 0.043 0.563
C30 C29 #7 C22 37 37 37 0 121.051 119.977 1.074 0.017 0.669
C30 C29 #7 H29 37 37 5 0 118.731 120.571 -1.840 0.042 0.563
C22 C29 #7 H29 37 37 5 0 120.218 120.571 -0.353 0.002 0.563
C29 C30 #8 C31 37 37 37 0 119.881 119.977 -0.096 0.000 0.669
C29 C30 #8 H30 37 37 5 0 120.026 120.571 -0.545 0.004 0.563
C31 C30 #8 H30 37 37 5 0 120.091 120.571 -0.480 0.003 0.563
C30 C31 #9 C32 37 37 37 0 119.772 119.977 -0.205 0.001 0.669
C30 C31 #9 H31 37 37 5 0 120.222 120.571 -0.349 0.002 0.563
C32 C31 #9 H31 37 37 5 0 120.005 120.571 -0.566 0.004 0.563
C31 C32 #10 C21 37 37 37 0 120.723 119.977 0.746 0.008 0.669
C31 C32 #10 H2 37 37 5 0 119.008 120.571 -1.563 0.030 0.563
C21 C32 #10 H2 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C23 N1 #11 C22 37 40 37 0 126.583 119.018 7.565 1.193 1.004
C23 N1 #11 H10 37 40 28 0 115.342 110.288 5.054 0.358 0.662
C22 N1 #11 H10 37 40 28 0 115.338 110.288 5.050 0.357 0.662
C24 S1 #12 C21 37 15 37 0 102.915 98.802 4.113 0.467 1.295
C32 C21 #13 S1 37 37 15 0 117.437 121.037 -3.600 0.220 0.755
C32 C21 #13 C22 37 37 37 0 119.746 119.977 -0.231 0.001 0.669
S1 C21 #13 C22 15 37 37 0 122.816 121.037 1.779 0.052 0.755
C29 C22 #14 N1 37 37 40 0 118.800 121.633 -2.833 0.188 1.045
C29 C22 #14 C21 37 37 37 0 118.804 119.977 -1.173 0.020 0.669
N1 C22 #14 C21 40 37 37 0 122.285 121.633 0.652 0.010 1.045
TOTAL ANGLE STRAIN ENERGY = 3.5816
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C24 C23 #1 C28 37 37 37 0 118.808 -1.169 0.031 0.038 -0.411
C28 C23 #1 C24 37 37 37 0 118.808 -1.169 0.031 0.037 -0.411
C24 C23 #1 N1 37 37 40 0 122.282 0.649 0.031 0.022 0.429
N1 C23 #1 C24 40 37 37 0 122.282 0.649 0.008 0.012 0.901
C28 C23 #1 N1 37 37 40 0 118.799 -2.834 0.031 -0.094 0.429
N1 C23 #1 C28 40 37 37 0 118.799 -2.834 0.008 -0.053 0.901
C23 C24 #2 C25 37 37 37 0 119.740 -0.237 0.031 0.008 -0.411
C25 C24 #2 C23 37 37 37 0 119.740 -0.237 0.030 0.007 -0.411
C23 C24 #2 S1 37 37 15 0 122.823 1.786 0.031 0.036 0.259
S1 C24 #2 C23 15 37 37 0 122.823 1.786 0.020 0.059 0.650
C25 C24 #2 S1 37 37 15 0 117.437 -3.600 0.030 -0.069 0.259
S1 C24 #2 C25 15 37 37 0 117.437 -3.600 0.020 -0.118 0.650
C24 C25 #3 C26 37 37 37 0 120.729 0.752 0.030 -0.023 -0.411
C26 C25 #3 C24 37 37 37 0 120.729 0.752 0.021 -0.016 -0.411
C24 C25 #3 H25 37 37 5 0 120.269 -0.302 0.030 -0.006 0.250
H25 C25 #3 C24 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C26 C25 #3 H25 37 37 5 0 119.001 -1.570 0.021 -0.021 0.250
H25 C25 #3 C26 5 37 37 0 119.001 -1.570 0.004 -0.004 0.279
C25 C26 #4 C27 37 37 37 0 119.766 -0.211 0.021 0.005 -0.411
C27 C26 #4 C25 37 37 37 0 119.766 -0.211 0.016 0.004 -0.411
C25 C26 #4 H26 37 37 5 0 120.004 -0.567 0.021 -0.007 0.250
H26 C26 #4 C25 5 37 37 0 120.004 -0.567 0.003 -0.001 0.279
C27 C26 #4 H26 37 37 5 0 120.229 -0.342 0.016 -0.004 0.250
H26 C26 #4 C27 5 37 37 0 120.229 -0.342 0.003 -0.001 0.279
C26 C27 #5 C28 37 37 37 0 119.880 -0.097 0.016 0.002 -0.411
C28 C27 #5 C26 37 37 37 0 119.880 -0.097 0.022 0.002 -0.411
C26 C27 #5 H27 37 37 5 0 120.090 -0.481 0.016 -0.005 0.250
H27 C27 #5 C26 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279
C28 C27 #5 H27 37 37 5 0 120.029 -0.542 0.022 -0.008 0.250
H27 C27 #5 C28 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279
C23 C28 #6 C27 37 37 37 0 121.054 1.077 0.031 -0.034 -0.411
C27 C28 #6 C23 37 37 37 0 121.054 1.077 0.022 -0.025 -0.411
C23 C28 #6 H1 37 37 5 0 120.221 -0.350 0.031 -0.007 0.250
H1 C28 #6 C23 5 37 37 0 120.221 -0.350 0.003 -0.001 0.279
C27 C28 #6 H1 37 37 5 0 118.725 -1.846 0.022 -0.026 0.250
H1 C28 #6 C27 5 37 37 0 118.725 -1.846 0.003 -0.004 0.279
C30 C29 #7 C22 37 37 37 0 121.051 1.074 0.022 -0.025 -0.411
C22 C29 #7 C30 37 37 37 0 121.051 1.074 0.031 -0.034 -0.411
C30 C29 #7 H29 37 37 5 0 118.731 -1.840 0.022 -0.026 0.250
H29 C29 #7 C30 5 37 37 0 118.731 -1.840 0.003 -0.004 0.279
C22 C29 #7 H29 37 37 5 0 120.218 -0.353 0.031 -0.007 0.250
H29 C29 #7 C22 5 37 37 0 120.218 -0.353 0.003 -0.001 0.279
C29 C30 #8 C31 37 37 37 0 119.881 -0.096 0.022 0.002 -0.411
C31 C30 #8 C29 37 37 37 0 119.881 -0.096 0.016 0.002 -0.411
C29 C30 #8 H30 37 37 5 0 120.026 -0.545 0.022 -0.008 0.250
H30 C30 #8 C29 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279
C31 C30 #8 H30 37 37 5 0 120.091 -0.480 0.016 -0.005 0.250
H30 C30 #8 C31 5 37 37 0 120.091 -0.480 0.003 -0.001 0.279
C30 C31 #9 C32 37 37 37 0 119.772 -0.205 0.016 0.003 -0.411
C32 C31 #9 C30 37 37 37 0 119.772 -0.205 0.021 0.004 -0.411
C30 C31 #9 H31 37 37 5 0 120.222 -0.349 0.016 -0.004 0.250
H31 C31 #9 C30 5 37 37 0 120.222 -0.349 0.003 -0.001 0.279
C32 C31 #9 H31 37 37 5 0 120.005 -0.566 0.021 -0.007 0.250
H31 C31 #9 C32 5 37 37 0 120.005 -0.566 0.003 -0.001 0.279
C31 C32 #10 C21 37 37 37 0 120.723 0.746 0.021 -0.016 -0.411
C21 C32 #10 C31 37 37 37 0 120.723 0.746 0.030 -0.023 -0.411
C31 C32 #10 H2 37 37 5 0 119.008 -1.563 0.021 -0.021 0.250
H2 C32 #10 C31 5 37 37 0 119.008 -1.563 0.004 -0.004 0.279
C21 C32 #10 H2 37 37 5 0 120.269 -0.302 0.030 -0.006 0.250
H2 C32 #10 C21 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C23 N1 #11 C22 37 40 37 0 126.583 7.565 0.008 0.047 0.300
C22 N1 #11 C23 37 40 37 0 126.583 7.565 0.008 0.047 0.300
C23 N1 #11 H10 37 40 28 0 115.342 5.054 0.008 0.044 0.423
H10 N1 #11 C23 28 40 37 0 115.342 5.054 -0.007 -0.016 0.186
C22 N1 #11 H10 37 40 28 0 115.338 5.050 0.008 0.044 0.423
H10 N1 #11 C22 28 40 37 0 115.338 5.050 -0.007 -0.016 0.186
C24 S1 #12 C21 37 15 37 0 102.915 4.113 0.020 0.062 0.300
C21 S1 #12 C24 37 15 37 0 102.915 4.113 0.020 0.063 0.300
C32 C21 #13 S1 37 37 15 0 117.437 -3.600 0.030 -0.069 0.259
S1 C21 #13 C32 15 37 37 0 117.437 -3.600 0.020 -0.119 0.650
C32 C21 #13 C22 37 37 37 0 119.746 -0.231 0.030 0.007 -0.411
C22 C21 #13 C32 37 37 37 0 119.746 -0.231 0.031 0.007 -0.411
S1 C21 #13 C22 15 37 37 0 122.816 1.779 0.020 0.059 0.650
C22 C21 #13 S1 37 37 15 0 122.816 1.779 0.031 0.036 0.259
C29 C22 #14 N1 37 37 40 0 118.800 -2.833 0.031 -0.094 0.429
N1 C22 #14 C29 40 37 37 0 118.800 -2.833 0.008 -0.053 0.901
C29 C22 #14 C21 37 37 37 0 118.804 -1.173 0.031 0.037 -0.411
C21 C22 #14 C29 37 37 37 0 118.804 -1.173 0.031 0.038 -0.411
N1 C22 #14 C21 40 37 37 0 122.285 0.652 0.008 0.012 0.901
C21 C22 #14 N1 37 37 40 0 122.285 0.652 0.031 0.022 0.429
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3194
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C24 C23 C28 N1 #11 37 37 37 40 3.277 0.011 0.046
C24 C23 N1 C28 #6 37 37 40 37 -3.397 0.012 0.046
C28 C23 N1 C24 #2 37 37 40 37 3.277 0.011 0.046
C23 C24 C25 S1 #12 37 37 37 15 0.219 0.000 0.025
C23 C24 S1 C25 #3 37 37 15 37 -0.226 0.000 0.025
C25 C24 S1 C23 #1 37 37 15 37 0.214 0.000 0.025
C24 C25 C26 H25 #15 37 37 37 5 -0.214 0.000 0.015
C24 C25 H25 C26 #4 37 37 5 37 0.213 0.000 0.015
C26 C25 H25 C24 #2 37 37 5 37 -0.210 0.000 0.015
C25 C26 C27 H26 #16 37 37 37 5 -0.383 0.000 0.015
C25 C26 H26 C27 #5 37 37 5 37 0.384 0.000 0.015
C27 C26 H26 C25 #3 37 37 5 37 -0.385 0.000 0.015
C26 C27 C28 H27 #17 37 37 37 5 -0.296 0.000 0.015
C26 C27 H27 C28 #6 37 37 5 37 0.297 0.000 0.015
C28 C27 H27 C26 #4 37 37 5 37 -0.296 0.000 0.015
C23 C28 C27 H1 #22 37 37 37 5 0.119 0.000 0.015
C23 C28 H1 C27 #5 37 37 5 37 -0.118 0.000 0.015
C27 C28 H1 C23 #1 37 37 5 37 0.116 0.000 0.015
C30 C29 C22 H29 #18 37 37 37 5 0.118 0.000 0.015
C30 C29 H29 C22 #14 37 37 5 37 -0.115 0.000 0.015
C22 C29 H29 C30 #8 37 37 5 37 0.117 0.000 0.015
C29 C30 C31 H30 #19 37 37 37 5 -0.305 0.000 0.015
C29 C30 H30 C31 #9 37 37 5 37 0.305 0.000 0.015
C31 C30 H30 C29 #7 37 37 5 37 -0.306 0.000 0.015
C30 C31 C32 H31 #20 37 37 37 5 -0.369 0.000 0.015
C30 C31 H31 C32 #10 37 37 5 37 0.371 0.000 0.015
C32 C31 H31 C30 #8 37 37 5 37 -0.370 0.000 0.015
C31 C32 C21 H2 #23 37 37 37 5 -0.226 0.000 0.015
C31 C32 H2 C21 #13 37 37 5 37 0.222 0.000 0.015
C21 C32 H2 C31 #9 37 37 5 37 -0.225 0.000 0.015
C23 N1 C22 H10 #21 37 40 37 28 17.778 -0.035 -0.005
C23 N1 H10 C22 #14 37 40 28 37 -15.740 -0.027 -0.005
C22 N1 H10 C23 #1 37 40 28 37 15.740 -0.027 -0.005
C32 C21 S1 C22 #14 37 37 15 37 -0.217 0.000 0.025
C32 C21 C22 S1 #12 37 37 37 15 0.222 0.000 0.025
S1 C21 C22 C32 #10 15 37 37 37 -0.229 0.000 0.025
C29 C22 N1 C21 #13 37 37 40 37 -3.276 0.011 0.046
C29 C22 C21 N1 #11 37 37 37 40 3.276 0.011 0.046
N1 C22 C21 C29 #7 40 37 37 37 -3.396 0.012 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0216
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C23 C24 #2 C25 #3 C26 37 37 37 37 0 0.716 0.001 0.000 7.000 0.000
C23 C24 #2 C25 #3 H25 37 37 37 5 0 -179.532 0.000 0.000 7.000 0.000
C23 C24 #2 S1 #12 C21 37 37 15 37 0 0.849 0.000 0.000 1.300 0.000
C23 C28 #6 C27 #5 C26 37 37 37 37 0 -0.705 0.001 0.000 7.000 0.000
C23 C28 #6 C27 #5 H27 37 37 37 5 0 179.637 0.000 0.000 7.000 0.000
C23 N1 #11 C22 #14 C29 37 40 37 37 0 -177.291 0.009 0.000 4.000 0.000
C23 N1 #11 C22 #14 C21 37 40 37 37 0 6.585 0.053 0.000 4.000 0.000
C24 C23 #1 C28 #6 C27 37 37 37 37 0 1.712 0.006 0.000 7.000 0.000
C24 C23 #1 C28 #6 H1 37 37 37 5 0 -178.151 0.007 0.000 7.000 0.000
C24 C23 #1 N1 #11 C22 37 37 40 37 0 -6.584 0.053 0.000 4.000 0.000
C24 C23 #1 N1 #11 H10 37 37 40 28 0 -166.839 0.528 0.715 2.628 3.355
C24 C25 #3 C26 #4 C27 37 37 37 37 0 0.310 0.000 0.000 7.000 0.000
C24 C25 #3 C26 #4 H26 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000
C24 S1 #12 C21 #13 C32 37 15 37 37 0 178.893 0.000 0.000 1.300 0.000
C24 S1 #12 C21 #13 C22 37 15 37 37 0 -0.848 0.000 0.000 1.300 0.000
C25 C24 #2 C23 #1 C28 37 37 37 37 0 -1.700 0.006 0.000 7.000 0.000
C25 C24 #2 C23 #1 N1 37 37 37 40 0 -177.824 0.010 0.000 7.000 0.000
C25 C24 #2 S1 #12 C21 37 37 15 37 0 -178.896 0.000 0.000 1.300 0.000
C25 C26 #4 C27 #5 C28 37 37 37 37 0 -0.319 0.000 0.000 7.000 0.000
C25 C26 #4 C27 #5 H27 37 37 37 5 0 179.339 0.001 0.000 7.000 0.000
C26 C25 #3 C24 #2 S1 37 37 37 15 0 -179.531 0.000 0.000 7.000 0.000
C26 C27 #5 C28 #6 H1 37 37 37 5 0 179.159 0.002 0.000 7.000 0.000
C27 C26 #4 C25 #3 H25 37 37 37 5 0 -179.445 0.001 0.000 7.000 0.000
C27 C28 #6 C23 #1 N1 37 37 37 40 0 177.972 0.009 0.000 7.000 0.000
C28 C23 #1 C24 #2 S1 37 37 37 15 0 178.560 0.004 0.000 7.000 0.000
C28 C23 #1 N1 #11 C22 37 37 40 37 0 177.292 0.009 0.000 4.000 0.000
C28 C23 #1 N1 #11 H10 37 37 40 28 0 17.037 3.656 0.715 2.628 3.355
C28 C27 #5 C26 #4 H26 37 37 37 5 0 -179.876 0.000 0.000 7.000 0.000
C29 C30 #8 C31 #9 C32 37 37 37 37 0 0.311 0.000 0.000 7.000 0.000
C29 C30 #8 C31 #9 H31 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000
C29 C22 #14 N1 #11 H10 37 37 40 28 0 -17.035 3.656 0.715 2.628 3.355
C29 C22 #14 C21 #13 C32 37 37 37 37 0 1.702 0.006 0.000 7.000 0.000
C29 C22 #14 C21 #13 S1 37 37 37 15 0 -178.562 0.004 0.000 7.000 0.000
C30 C29 #7 C22 #14 N1 37 37 37 40 0 -177.971 0.009 0.000 7.000 0.000
C30 C29 #7 C22 #14 C21 37 37 37 37 0 -1.710 0.006 0.000 7.000 0.000
C30 C31 #9 C32 #10 C21 37 37 37 37 0 -0.299 0.000 0.000 7.000 0.000
C30 C31 #9 C32 #10 H2 37 37 37 5 0 179.443 0.001 0.000 7.000 0.000
C31 C30 #8 C29 #7 C22 37 37 37 37 0 0.707 0.001 0.000 7.000 0.000
C31 C30 #8 C29 #7 H29 37 37 37 5 0 -179.159 0.002 0.000 7.000 0.000
C31 C32 #10 C21 #13 S1 37 37 37 15 0 179.526 0.000 0.000 7.000 0.000
C31 C32 #10 C21 #13 C22 37 37 37 37 0 -0.724 0.001 0.000 7.000 0.000
C32 C31 #9 C30 #8 H30 37 37 37 5 0 -179.336 0.001 0.000 7.000 0.000
C32 C21 #13 C22 #14 N1 37 37 37 40 0 177.826 0.010 0.000 7.000 0.000
N1 C23 #1 C24 #2 S1 40 37 37 15 0 2.437 0.013 0.000 7.000 0.000
N1 C23 #1 C28 #6 H1 40 37 37 5 0 -1.891 0.008 0.000 7.000 0.000
N1 C22 #14 C29 #7 H29 40 37 37 5 0 1.893 0.008 0.000 7.000 0.000
N1 C22 #14 C21 #13 S1 40 37 37 15 0 -2.438 0.013 0.000 7.000 0.000
S1 C24 #2 C25 #3 H25 15 37 37 5 0 0.221 0.000 0.000 7.000 0.000
S1 C21 #13 C32 #10 H2 15 37 37 5 0 -0.212 0.000 0.000 7.000 0.000
C21 C32 #10 C31 #9 H31 37 37 37 5 0 -179.872 0.000 0.000 7.000 0.000
C21 C22 #14 C29 #7 H29 37 37 37 5 0 178.153 0.007 0.000 7.000 0.000
C21 C22 #14 N1 #11 H10 37 37 40 28 0 166.841 0.528 0.715 2.628 3.355
C22 C29 #7 C30 #8 H30 37 37 37 5 0 -179.646 0.000 0.000 7.000 0.000
C22 C21 #13 C32 #10 H2 37 37 37 5 0 179.538 0.000 0.000 7.000 0.000
H25 C25 #3 C26 #4 H26 5 37 37 5 0 0.112 0.000 0.000 7.000 0.000
H26 C26 #4 C27 #5 H27 5 37 37 5 0 -0.218 0.000 0.000 7.000 0.000
H27 C27 #5 C28 #6 H1 5 37 37 5 0 -0.499 0.001 0.000 7.000 0.000
H29 C29 #7 C30 #8 H30 5 37 37 5 0 0.489 0.001 0.000 7.000 0.000
H30 C30 #8 C31 #9 H31 5 37 37 5 0 0.236 0.000 0.000 7.000 0.000
H31 C31 #9 C32 #10 H2 5 37 37 5 0 -0.130 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.6344
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.089 31.224 57.652 -26.428 4.865 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C26 #4 C23 #1 2.813 3.710 5.486 -1.775 -1.305 4.193 0.068
C27 #5 C24 #2 2.802 3.857 5.677 -1.820 -1.329 4.193 0.068
C28 #6 C25 #3 2.778 4.190 6.111 -1.922 1.981 4.193 0.068
C29 #7 C23 #1 3.755 -0.010 0.268 -0.278 -0.982 4.193 0.068
C29 #7 C24 #2 4.396 -0.063 0.037 -0.099 -1.137 4.193 0.068
C29 #7 C28 #6 4.827 -0.043 0.011 -0.054 1.532 4.193 0.068
C32 #10 C23 #1 4.400 -0.062 0.036 -0.099 -1.119 4.193 0.068
C32 #10 C24 #2 4.114 -0.067 0.086 -0.154 -0.911 4.193 0.068
C32 #10 C29 #7 2.779 4.188 6.109 -1.921 1.981 4.193 0.068
N1 #11 C25 #3 3.732 -0.041 0.192 -0.233 5.926 4.055 0.068
N1 #11 C26 #4 4.218 -0.064 0.041 -0.105 7.002 4.055 0.068
N1 #11 C27 #5 3.708 -0.035 0.208 -0.243 5.965 4.055 0.068
N1 #11 C30 #8 3.708 -0.035 0.208 -0.243 5.965 4.055 0.068
N1 #11 C31 #9 4.218 -0.064 0.041 -0.105 7.002 4.055 0.068
N1 #11 C32 #10 3.732 -0.041 0.192 -0.233 5.926 4.055 0.068
S1 #12 C26 #4 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
S1 #12 C27 #5 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134
S1 #12 C28 #6 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134
S1 #12 C29 #7 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134
S1 #12 C30 #8 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134
S1 #12 C31 #9 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
S1 #12 N1 #11 3.140 1.877 3.491 -1.614 9.510 4.162 0.130
C21 #13 C23 #1 2.998 1.892 3.076 -1.184 0.829 4.193 0.068
C21 #13 C25 #3 4.114 -0.067 0.086 -0.153 -0.911 4.193 0.068
C21 #13 C28 #6 4.396 -0.063 0.037 -0.099 -1.137 4.193 0.068
C21 #13 C30 #8 2.802 3.858 5.678 -1.821 -1.329 4.193 0.068
C22 #14 C24 #2 2.998 1.892 3.077 -1.185 0.829 4.193 0.068
C22 #14 C25 #3 4.400 -0.062 0.036 -0.099 -1.119 4.193 0.068
C22 #14 C28 #6 3.755 -0.010 0.268 -0.278 -0.982 4.193 0.068
C22 #14 C31 #9 2.813 3.711 5.486 -1.775 -1.305 4.193 0.068
H25 #15 C23 #1 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H25 #15 C27 #5 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H25 #15 C28 #6 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025
H25 #15 S1 #12 2.848 1.059 1.771 -0.712 -2.617 3.929 0.044
H26 #16 C23 #1 3.900 -0.024 0.017 -0.041 1.261 3.793 0.025
H26 #16 C24 #2 3.415 -0.006 0.091 -0.097 1.094 3.793 0.025
H26 #16 C28 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H26 #16 H25 #15 2.466 0.062 0.207 -0.145 2.227 2.970 0.022
H27 #17 C23 #1 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025
H27 #17 C24 #2 3.889 -0.024 0.018 -0.042 1.283 3.793 0.025
H27 #17 C25 #3 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H27 #17 H26 #16 2.483 0.053 0.191 -0.138 2.213 2.970 0.022
H29 #18 C23 #1 4.051 -0.021 0.010 -0.032 1.215 3.793 0.025
H29 #18 C31 #9 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H29 #18 C32 #10 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H29 #18 N1 #11 2.646 0.527 0.935 -0.408 -8.315 3.563 0.030
H29 #18 C21 #13 3.409 -0.006 0.093 -0.099 1.096 3.793 0.025
H30 #19 C32 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H30 #19 C21 #13 3.889 -0.024 0.018 -0.042 1.283 3.793 0.025
H30 #19 C22 #14 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025
H30 #19 H29 #18 2.463 0.064 0.210 -0.146 2.230 2.970 0.022
H31 #20 C29 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H31 #20 C21 #13 3.415 -0.006 0.091 -0.097 1.094 3.793 0.025
H31 #20 C22 #14 3.900 -0.024 0.017 -0.041 1.261 3.793 0.025
H31 #20 H30 #19 2.483 0.053 0.191 -0.138 2.213 2.970 0.022
H10 #21 C24 #2 3.327 -0.031 0.042 -0.073 2.995 3.403 0.031
H10 #21 C28 #6 2.555 0.481 0.882 -0.401 -5.736 3.403 0.031
H10 #21 C29 #7 2.555 0.481 0.882 -0.401 -5.736 3.403 0.031
H10 #21 C21 #13 3.327 -0.031 0.042 -0.073 2.995 3.403 0.031
H10 #21 H29 #18 2.355 0.041 0.169 -0.128 8.285 2.792 0.021
H1 #22 C24 #2 3.409 -0.006 0.093 -0.099 1.096 3.793 0.025
H1 #22 C25 #3 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H1 #22 C26 #4 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H1 #22 N1 #11 2.646 0.527 0.935 -0.408 -8.315 3.563 0.030
H1 #22 C22 #14 4.051 -0.021 0.010 -0.032 1.215 3.793 0.025
H1 #22 H27 #17 2.463 0.064 0.210 -0.146 2.230 2.970 0.022
H1 #22 H10 #21 2.355 0.041 0.169 -0.128 8.285 2.792 0.021
H2 #23 C29 #7 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025
H2 #23 C30 #8 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H2 #23 S1 #12 2.848 1.059 1.771 -0.712 -2.617 3.929 0.044
H2 #23 C22 #14 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H2 #23 H31 #20 2.466 0.062 0.206 -0.145 2.227 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX 981051406
New Structure Name/Conformational Index: BODKOU
2 Subject-molecule DOMAINS found
DOMAIN 1 contains atoms 1 to 16
DOMAIN 2 contains atoms 17 to 37
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 4
PI PAIR ON SP2-N 6
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C10 #1 CR S11 #2 S C12 #3 C=N S13 #4 S
C14 #5 CR N15 #6 NR N16 #7 N=C C17 #8 CR
H8 #9 HC H9 #10 HC H10 #11 HC H13 #12 HC
H14 #13 HC H15 #14 HC H1 #15 HC H2 #16 HNR
N26 #17 N5B C27 #18 C5A S28 #19 STHI C29 #20 C5A
N30 #21 NC=N N18 #22 NC=O C19 #23 C=ON O20 #24 O=CN
C21 #25 C=N N22 #26 N=C O23 #27 OR H16 #28 HNCO
H17 #29 HNCO H18 #30 HC H19 #31 HC H20 #32 HC
H24 #33 HNCN H25 #34 HNCN C24 #35 CR C25 #36 C5B
H3 #37 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C10 #1 1 S11 #2 15 C12 #3 3 S13 #4 15
C14 #5 1 N15 #6 8 N16 #7 9 C17 #8 1
H8 #9 5 H9 #10 5 H10 #11 5 H13 #12 5
H14 #13 5 H15 #14 5 H1 #15 5 H2 #16 23
N26 #17 66 C27 #18 63 S28 #19 44 C29 #20 63
N30 #21 40 N18 #22 10 C19 #23 3 O20 #24 7
C21 #25 3 N22 #26 9 O23 #27 6 H16 #28 28
H17 #29 28 H18 #30 5 H19 #31 5 H20 #32 5
H24 #33 28 H25 #34 28 C24 #35 1 C25 #36 64
H3 #37 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C10 #1 0.000 S11 #2 0.000 C12 #3 0.000 S13 #4 0.000
C14 #5 0.000 N15 #6 0.000 N16 #7 0.000 C17 #8 0.000
H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000
H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.000
N26 #17 0.000 C27 #18 0.000 S28 #19 0.000 C29 #20 0.000
N30 #21 0.000 N18 #22 0.000 C19 #23 0.000 O20 #24 0.000
C21 #25 0.000 N22 #26 0.000 O23 #27 0.000 H16 #28 0.000
H17 #29 0.000 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000
H24 #33 0.000 H25 #34 0.000 C24 #35 0.000 C25 #36 0.000
H3 #37 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C10 #1 0.230 S11 #2 -0.371 C12 #3 0.732 S13 #4 -0.371
C14 #5 0.500 N15 #6 -0.577 N16 #7 -0.503 C17 #8 0.000
H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000
H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.360
N26 #17 -0.565 C27 #18 0.462 S28 #19 -0.080 C29 #20 -0.110
N30 #21 -0.884 N18 #22 -0.800 C19 #23 0.630 O20 #24 -0.570
C21 #25 0.536 N22 #26 -0.513 O23 #27 -0.217 H16 #28 0.370
H17 #29 0.370 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000
H24 #33 0.400 H25 #34 0.400 C24 #35 0.280 C25 #36 0.141
H3 #37 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.36917
Bond Stretching 1.93877
Angle Bending 13.43465
Out-of-Plane Bending -2.23423
Stretch-Bend 0.51517
Bond Torsion
Rotatable Bonds 2.26007
Ring Bonds 5.73467
Total Torsion 7.99474
Nonbonded
vdW Repulsion 36.25711
vdW Attraction -27.47075
Net vdW 8.78636
Electrostatic -7.06628
RMS gradient = 2.41E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C10 #1 S11 #2 1 15 0 1.803 1.805 -0.002 0.001 2.893
C10 #1 H8 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #1 H9 #10 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #1 H10 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
S11 #2 C12 #3 15 3 0 1.732 1.748 -0.016 0.065 3.536
C12 #3 S13 #4 3 15 0 1.742 1.748 -0.006 0.008 3.536
C12 #3 N16 #7 3 9 0 1.301 1.290 0.011 0.089 10.077
S13 #4 C14 #5 15 1 0 1.812 1.805 0.007 0.009 2.893
C14 #5 N15 #6 1 8 0 1.464 1.451 0.013 0.059 5.084
C14 #5 C17 #8 1 1 0 1.519 1.508 0.011 0.035 4.258
C14 #5 H1 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
N15 #6 N16 #7 8 9 0 1.366 1.342 0.024 0.183 4.581
N15 #6 H2 #16 8 23 0 1.022 1.019 0.003 0.004 6.490
C17 #8 H13 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #8 H14 #13 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #8 H15 #14 1 5 0 1.096 1.093 0.003 0.004 4.766
N26 #17 C27 #18 66 63 0 1.307 1.313 -0.006 0.018 8.326
N26 #17 C25 #36 66 64 0 1.398 1.369 0.029 0.259 4.456
C27 #18 S28 #19 63 44 0 1.713 1.717 -0.004 0.004 3.589
C27 #18 N30 #21 63 40 0 1.343 1.348 -0.005 0.013 6.733
S28 #19 C29 #20 44 63 0 1.713 1.717 -0.004 0.004 3.589
C29 #20 C25 #36 63 64 0 1.385 1.377 0.008 0.030 7.118
C29 #20 H3 #37 63 5 0 1.081 1.080 0.001 0.001 5.531
N30 #21 H24 #33 40 28 0 1.014 1.018 -0.004 0.007 6.576
N30 #21 H25 #34 40 28 0 1.012 1.018 -0.006 0.016 6.576
N18 #22 C19 #23 10 3 0 1.371 1.369 0.002 0.003 5.829
N18 #22 H16 #28 10 28 0 1.014 1.015 -0.001 0.001 6.663
N18 #22 H17 #29 10 28 0 1.023 1.015 0.008 0.029 6.663
C19 #23 O20 #24 3 7 0 1.221 1.222 -0.001 0.001 12.950
C19 #23 C21 #25 3 3 1 1.529 1.489 0.040 0.473 4.418
C21 #25 N22 #26 3 9 0 1.306 1.290 0.016 0.174 10.077
C21 #25 C25 #36 3 64 1 1.465 1.431 0.034 0.409 5.288
N22 #26 O23 #27 9 6 0 1.403 1.395 0.008 0.020 4.491
O23 #27 C24 #35 6 1 0 1.424 1.418 0.006 0.012 5.047
H18 #30 C24 #35 5 1 0 1.094 1.093 0.001 0.001 4.766
H19 #31 C24 #35 5 1 0 1.094 1.093 0.001 0.001 4.766
H20 #32 C24 #35 5 1 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.9388
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S11 C10 #1 H8 15 1 5 0 110.844 109.609 1.235 0.019 0.576
S11 C10 #1 H9 15 1 5 0 110.811 109.609 1.202 0.018 0.576
S11 C10 #1 H10 15 1 5 0 109.138 109.609 -0.471 0.003 0.576
H8 C10 #1 H9 5 1 5 0 109.461 108.836 0.625 0.004 0.516
H8 C10 #1 H10 5 1 5 0 108.294 108.836 -0.542 0.003 0.516
H9 C10 #1 H10 5 1 5 0 108.218 108.836 -0.618 0.004 0.516
C10 S11 #2 C12 1 15 3 0 99.920 97.326 2.594 0.192 1.325
S11 C12 #3 S13 15 3 15 0 118.176 115.620 2.556 0.156 1.109
S11 C12 #3 N16 15 3 9 0 124.131 119.679 4.452 0.436 1.036
S13 C12 #3 N16 15 3 9 0 117.634 119.679 -2.045 0.096 1.036
C12 S13 #4 C14 3 15 1 0 88.513 97.326 -8.813 2.395 1.325
S13 C14 #5 N15 15 1 8 0 105.415 112.356 -6.941 1.240 1.120
S13 C14 #5 C17 15 1 1 0 111.353 107.397 3.956 0.248 0.743
S13 C14 #5 H1 15 1 5 0 108.365 109.609 -1.244 0.020 0.576
N15 C14 #5 C17 8 1 1 0 110.717 108.290 2.427 0.099 0.777
N15 C14 #5 H1 8 1 5 0 109.979 110.297 -0.318 0.001 0.653
C17 C14 #5 H1 1 1 5 0 110.851 110.549 0.302 0.001 0.636
C14 N15 #6 N16 1 8 9 0 115.507 114.240 1.267 0.041 1.182
C14 N15 #6 H2 1 8 23 0 111.377 109.062 2.315 0.088 0.763
N16 N15 #6 H2 9 8 23 0 112.118 108.864 3.254 0.189 0.832
C12 N16 #7 N15 3 9 8 0 111.013 108.822 2.191 0.144 1.386
C14 C17 #8 H13 1 1 5 0 111.067 110.549 0.518 0.004 0.636
C14 C17 #8 H14 1 1 5 0 110.574 110.549 0.025 0.000 0.636
C14 C17 #8 H15 1 1 5 0 112.147 110.549 1.598 0.035 0.636
H13 C17 #8 H14 5 1 5 0 107.359 108.836 -1.477 0.025 0.516
H13 C17 #8 H15 5 1 5 0 108.031 108.836 -0.805 0.007 0.516
H14 C17 #8 H15 5 1 5 0 107.463 108.836 -1.373 0.022 0.516
C27 N26 #17 C25 63 66 64 0 110.866 103.779 7.087 1.262 1.206
N26 C27 #18 S28 66 63 44 0 115.409 114.516 0.893 0.015 0.854
N26 C27 #18 N30 66 63 40 0 123.032 130.926 -7.894 1.355 0.940
S28 C27 #18 N30 44 63 40 0 121.549 125.881 -4.332 0.400 0.943
C27 S28 #19 C29 63 44 63 0 89.711 88.495 1.216 0.063 1.962
S28 C29 #20 C25 44 63 64 0 110.494 108.480 2.014 0.075 0.853
S28 C29 #20 H3 44 63 5 0 120.497 126.141 -5.644 0.285 0.393
C25 C29 #20 H3 64 63 5 0 129.007 131.721 -2.714 0.095 0.577
C27 N30 #21 H24 63 40 28 0 114.664 116.188 -1.524 0.034 0.670
C27 N30 #21 H25 63 40 28 0 117.377 116.188 1.189 0.021 0.670
H24 N30 #21 H25 28 40 28 0 113.922 109.160 4.762 0.269 0.560
C19 N18 #22 H16 3 10 28 0 116.274 120.277 -4.003 0.208 0.575
C19 N18 #22 H17 3 10 28 0 114.841 120.277 -5.436 0.387 0.575
H16 N18 #22 H17 28 10 28 0 115.011 115.630 -0.619 0.004 0.435
N18 C19 #23 O20 10 3 7 0 123.638 127.152 -3.514 0.252 0.907
N18 C19 #23 C21 10 3 3 1 115.115 110.421 4.694 0.527 1.129
O20 C19 #23 C21 7 3 3 1 121.233 117.024 4.209 0.346 0.919
C19 C21 #25 N22 3 3 9 1 122.139 115.704 6.435 0.910 1.050
C19 C21 #25 C25 3 3 64 2 120.000 118.840 1.160 0.026 0.880
N22 C21 #25 C25 9 3 64 1 117.849 117.060 0.789 0.014 1.053
C21 N22 #26 O23 3 9 6 0 112.621 106.872 5.749 1.098 1.579
N22 O23 #27 C24 9 6 1 0 108.156 106.496 1.660 0.097 1.628
O23 C24 #35 H18 6 1 5 0 110.243 108.577 1.666 0.047 0.781
O23 C24 #35 H19 6 1 5 0 110.244 108.577 1.667 0.047 0.781
O23 C24 #35 H20 6 1 5 0 108.360 108.577 -0.217 0.001 0.781
H18 C24 #35 H19 5 1 5 0 110.264 108.836 1.428 0.023 0.516
H18 C24 #35 H20 5 1 5 0 108.852 108.836 0.016 0.000 0.516
H19 C24 #35 H20 5 1 5 0 108.829 108.836 -0.007 0.000 0.516
N26 C25 #36 C29 66 64 63 0 113.506 111.621 1.885 0.080 1.038
N26 C25 #36 C21 66 64 3 1 121.459 121.821 -0.362 0.003 0.949
C29 C25 #36 C21 63 64 3 1 125.033 124.890 0.143 0.000 0.828
TOTAL ANGLE STRAIN ENERGY = 13.4346
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S11 C10 #1 H8 15 1 5 0 110.844 1.235 -0.002 -0.002 0.255
H8 C10 #1 S11 5 1 15 0 110.844 1.235 0.000 0.000 0.018
S11 C10 #1 H9 15 1 5 0 110.811 1.202 -0.002 -0.002 0.255
H9 C10 #1 S11 5 1 15 0 110.811 1.202 0.000 0.000 0.018
S11 C10 #1 H10 15 1 5 0 109.138 -0.471 -0.002 0.001 0.255
H10 C10 #1 S11 5 1 15 0 109.138 -0.471 0.000 0.000 0.018
H8 C10 #1 H9 5 1 5 0 109.461 0.625 0.000 0.000 0.115
H9 C10 #1 H8 5 1 5 0 109.461 0.625 0.000 0.000 0.115
H8 C10 #1 H10 5 1 5 0 108.294 -0.542 0.000 0.000 0.115
H10 C10 #1 H8 5 1 5 0 108.294 -0.542 0.000 0.000 0.115
H9 C10 #1 H10 5 1 5 0 108.218 -0.618 0.000 0.000 0.115
H10 C10 #1 H9 5 1 5 0 108.218 -0.618 0.000 0.000 0.115
C10 S11 #2 C12 1 15 3 0 99.920 2.594 -0.002 -0.004 0.300
C12 S11 #2 C10 3 15 1 0 99.920 2.594 -0.016 -0.031 0.300
S11 C12 #3 S13 15 3 15 0 118.176 2.556 -0.016 -0.050 0.500
S13 C12 #3 S11 15 3 15 0 118.176 2.556 -0.006 -0.018 0.500
S11 C12 #3 N16 15 3 9 0 124.131 4.452 -0.016 -0.088 0.500
N16 C12 #3 S11 9 3 15 0 124.131 4.452 0.011 0.038 0.300
S13 C12 #3 N16 15 3 9 0 117.634 -2.045 -0.006 0.015 0.500
N16 C12 #3 S13 9 3 15 0 117.634 -2.045 0.011 -0.017 0.300
C12 S13 #4 C14 3 15 1 0 88.513 -8.813 -0.006 0.038 0.300
C14 S13 #4 C12 1 15 3 0 88.513 -8.813 0.007 -0.044 0.300
S13 C14 #5 N15 15 1 8 0 105.415 -6.941 0.007 -0.058 0.500
N15 C14 #5 S13 8 1 15 0 105.415 -6.941 0.013 -0.067 0.300
S13 C14 #5 C17 15 1 1 0 111.353 3.956 0.007 0.014 0.217
C17 C14 #5 S13 1 1 15 0 111.353 3.956 0.011 0.015 0.139
S13 C14 #5 H1 15 1 5 0 108.365 -1.244 0.007 -0.005 0.255
H1 C14 #5 S13 5 1 15 0 108.365 -1.244 0.002 0.000 0.018
N15 C14 #5 C17 8 1 1 0 110.717 2.427 0.013 0.022 0.282
C17 C14 #5 N15 1 1 8 0 110.717 2.427 0.011 0.009 0.136
N15 C14 #5 H1 8 1 5 0 109.979 -0.318 0.013 -0.004 0.358
H1 C14 #5 N15 5 1 8 0 109.979 -0.318 0.002 0.000 0.027
C17 C14 #5 H1 1 1 5 0 110.851 0.302 0.011 0.002 0.227
H1 C14 #5 C17 5 1 1 0 110.851 0.302 0.002 0.000 0.070
C14 N15 #6 N16 1 8 9 0 115.507 1.267 0.013 0.012 0.300
N16 N15 #6 C14 9 8 1 0 115.507 1.267 0.024 0.023 0.300
C14 N15 #6 H2 1 8 23 0 111.377 2.315 0.013 0.023 0.309
H2 N15 #6 C14 23 8 1 0 111.377 2.315 0.003 0.002 0.135
N16 N15 #6 H2 9 8 23 0 112.118 3.254 0.024 0.059 0.300
H2 N15 #6 N16 23 8 9 0 112.118 3.254 0.003 0.002 0.100
C12 N16 #7 N15 3 9 8 0 111.013 2.191 0.011 0.018 0.300
N15 N16 #7 C12 8 9 3 0 111.013 2.191 0.024 0.040 0.300
C14 C17 #8 H13 1 1 5 0 111.067 0.518 0.011 0.003 0.227
H13 C17 #8 C14 5 1 1 0 111.067 0.518 0.003 0.000 0.070
C14 C17 #8 H14 1 1 5 0 110.574 0.025 0.011 0.000 0.227
H14 C17 #8 C14 5 1 1 0 110.574 0.025 0.003 0.000 0.070
C14 C17 #8 H15 1 1 5 0 112.147 1.598 0.011 0.010 0.227
H15 C17 #8 C14 5 1 1 0 112.147 1.598 0.003 0.001 0.070
H13 C17 #8 H14 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115
H14 C17 #8 H13 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115
H13 C17 #8 H15 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115
H15 C17 #8 H13 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115
H14 C17 #8 H15 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
H15 C17 #8 H14 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
C27 N26 #17 C25 63 66 64 0 110.866 7.087 -0.006 -0.021 0.213
C25 N26 #17 C27 64 66 63 0 110.866 7.087 0.029 -0.090 -0.173
N26 C27 #18 S28 66 63 44 0 115.409 0.893 -0.006 -0.005 0.365
S28 C27 #18 N26 44 63 66 0 115.409 0.893 -0.004 -0.005 0.542
N26 C27 #18 N30 66 63 40 0 123.032 -7.894 -0.006 0.033 0.300
N30 C27 #18 N26 40 63 66 0 123.032 -7.894 -0.005 0.031 0.300
S28 C27 #18 N30 44 63 40 0 121.549 -4.332 -0.004 0.020 0.500
N30 C27 #18 S28 40 63 44 0 121.549 -4.332 -0.005 0.017 0.300
C27 S28 #19 C29 63 44 63 0 89.711 1.216 -0.004 -0.007 0.591
C29 S28 #19 C27 63 44 63 0 89.711 1.216 -0.004 -0.007 0.591
S28 C29 #20 C25 44 63 64 0 110.494 2.014 -0.004 -0.011 0.581
C25 C29 #20 S28 64 63 44 0 110.494 2.014 0.008 0.017 0.426
S28 C29 #20 H3 44 63 5 0 120.497 -5.644 -0.004 0.024 0.446
H3 C29 #20 S28 5 63 44 0 120.497 -5.644 0.001 0.000 -0.015
C25 C29 #20 H3 64 63 5 0 129.007 -2.714 0.008 -0.019 0.370
H3 C29 #20 C25 5 63 64 0 129.007 -2.714 0.001 0.000 0.055
C27 N30 #21 H24 63 40 28 0 114.664 -1.524 -0.005 0.006 0.300
H24 N30 #21 C27 28 40 63 0 114.664 -1.524 -0.004 0.001 0.100
C27 N30 #21 H25 63 40 28 0 117.377 1.189 -0.005 -0.005 0.300
H25 N30 #21 C27 28 40 63 0 117.377 1.189 -0.006 -0.002 0.100
H24 N30 #21 H25 28 40 28 0 113.922 4.762 -0.004 -0.004 0.094
H25 N30 #21 H24 28 40 28 0 113.922 4.762 -0.006 -0.007 0.094
C19 N18 #22 H16 3 10 28 0 116.274 -4.003 0.002 -0.003 0.137
H16 N18 #22 C19 28 10 3 0 116.274 -4.003 -0.001 0.001 0.066
C19 N18 #22 H17 3 10 28 0 114.841 -5.436 0.002 -0.005 0.137
H17 N18 #22 C19 28 10 3 0 114.841 -5.436 0.008 -0.007 0.066
H16 N18 #22 H17 28 10 28 0 115.011 -0.619 -0.001 0.000 0.081
H17 N18 #22 H16 28 10 28 0 115.011 -0.619 0.008 -0.001 0.081
N18 C19 #23 O20 10 3 7 0 123.638 -3.514 0.002 -0.008 0.353
O20 C19 #23 N18 7 3 10 0 123.638 -3.514 -0.001 0.007 0.771
N18 C19 #23 C21 10 3 3 1 115.115 4.694 0.002 0.009 0.300
C21 C19 #23 N18 3 3 10 1 115.115 4.694 0.040 0.142 0.300
O20 C19 #23 C21 7 3 3 1 121.233 4.209 -0.001 -0.010 0.866
C21 C19 #23 O20 3 3 7 1 121.233 4.209 0.040 -0.039 -0.093
C19 C21 #25 N22 3 3 9 1 122.139 6.435 0.040 0.195 0.300
N22 C21 #25 C19 9 3 3 1 122.139 6.435 0.016 0.076 0.300
C19 C21 #25 C25 3 3 64 3 120.000 1.160 0.040 0.035 0.300
C25 C21 #25 C19 64 3 3 3 120.000 1.160 0.034 0.030 0.300
N22 C21 #25 C25 9 3 64 2 117.849 0.789 0.016 0.009 0.300
C25 C21 #25 N22 64 3 9 2 117.849 0.789 0.034 0.020 0.300
C21 N22 #26 O23 3 9 6 0 112.621 5.749 0.016 0.068 0.300
O23 N22 #26 C21 6 9 3 0 112.621 5.749 0.008 0.035 0.300
N22 O23 #27 C24 9 6 1 0 108.156 1.660 0.008 0.010 0.300
C24 O23 #27 N22 1 6 9 0 108.156 1.660 0.006 0.007 0.300
O23 C24 #35 H18 6 1 5 0 110.243 1.666 0.006 0.011 0.436
H18 C24 #35 O23 5 1 6 0 110.243 1.666 0.001 0.000 0.013
O23 C24 #35 H19 6 1 5 0 110.244 1.667 0.006 0.011 0.436
H19 C24 #35 O23 5 1 6 0 110.244 1.667 0.001 0.000 0.013
O23 C24 #35 H20 6 1 5 0 108.360 -0.217 0.006 -0.001 0.436
H20 C24 #35 O23 5 1 6 0 108.360 -0.217 0.000 0.000 0.013
H18 C24 #35 H19 5 1 5 0 110.264 1.428 0.001 0.001 0.115
H19 C24 #35 H18 5 1 5 0 110.264 1.428 0.001 0.001 0.115
H18 C24 #35 H20 5 1 5 0 108.852 0.016 0.001 0.000 0.115
H20 C24 #35 H18 5 1 5 0 108.852 0.016 0.000 0.000 0.115
H19 C24 #35 H20 5 1 5 0 108.829 -0.007 0.001 0.000 0.115
H20 C24 #35 H19 5 1 5 0 108.829 -0.007 0.000 0.000 0.115
N26 C25 #36 C29 66 64 63 0 113.506 1.885 0.029 0.011 0.078
C29 C25 #36 N26 63 64 66 0 113.506 1.885 0.008 0.006 0.171
N26 C25 #36 C21 66 64 3 1 121.459 -0.362 0.029 -0.008 0.300
C21 C25 #36 N26 3 64 66 1 121.459 -0.362 0.034 -0.009 0.300
C29 C25 #36 C21 63 64 3 1 125.033 0.143 0.008 0.001 0.300
C21 C25 #36 C29 3 64 63 1 125.033 0.143 0.034 0.004 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5152
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S11 C12 S13 N16 #7 15 3 15 9 -2.358 0.016 0.130
S11 C12 N16 S13 #4 15 3 9 15 2.512 0.018 0.130
S13 C12 N16 S11 #2 15 3 9 15 -2.346 0.016 0.130
C14 N15 N16 H2 #16 1 8 9 23 46.017 0.000 0.000
C14 N15 H2 N16 #7 1 8 23 9 -44.218 0.000 0.000
N16 N15 H2 C14 #5 9 8 23 1 44.507 0.000 0.000
N26 C27 S28 N30 #21 66 63 44 40 0.959 0.001 0.050
N26 C27 N30 S28 #19 66 63 40 44 -1.034 0.001 0.050
S28 C27 N30 N26 #17 44 63 40 66 1.017 0.001 0.050
S28 C29 C25 H3 #37 44 63 64 5 -0.492 0.000 0.014
S28 C29 H3 C25 #36 44 63 5 64 0.535 0.000 0.014
C25 C29 H3 S28 #19 64 63 5 44 -0.593 0.000 0.014
C27 N30 H24 H25 #34 63 40 28 28 -36.657 -0.206 -0.007
C27 N30 H25 H24 #33 63 40 28 28 37.661 -0.218 -0.007
H24 N30 H25 C27 #18 28 40 28 63 -36.409 -0.203 -0.007
C19 N18 H16 H17 #29 3 10 28 28 -37.027 -0.571 -0.019
C19 N18 H17 H16 #28 3 10 28 28 36.515 -0.555 -0.019
H16 N18 H17 C19 #23 28 10 28 3 -36.573 -0.557 -0.019
N18 C19 O20 C21 #25 10 3 7 3 1.226 0.004 0.130
N18 C19 C21 O20 #24 10 3 3 7 -1.127 0.004 0.130
O20 C19 C21 N18 #22 7 3 3 10 1.194 0.004 0.130
C19 C21 N22 C25 #36 3 3 9 64 -1.157 0.004 0.130
C19 C21 C25 N22 #26 3 3 64 9 1.131 0.004 0.130
N22 C21 C25 C19 #23 9 3 64 3 -1.108 0.003 0.130
N26 C25 C29 C21 #25 66 64 63 3 -0.435 0.000 0.040
N26 C25 C21 C29 #20 66 64 3 63 0.467 0.000 0.040
C29 C25 C21 N26 #17 63 64 3 66 -0.487 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2342
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C10 S11 #2 C12 #3 S13 1 15 3 15 0 157.607 0.207 0.000 1.423 0.000
C10 S11 #2 C12 #3 N16 1 15 3 9 0 -25.243 0.259 0.000 1.423 0.000
S11 C12 #3 S13 #4 C14 15 3 15 1 0 172.689 0.023 0.000 1.423 0.000
S11 C12 #3 N16 #7 N15 15 3 9 8 0 179.442 0.002 0.000 16.000 0.000
C12 S11 #2 C10 #1 H8 3 15 1 5